summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorAndreas Maunz <andreas@maunz.de>2012-04-02 09:18:14 +0200
committerAndreas Maunz <andreas@maunz.de>2012-04-02 09:18:14 +0200
commit3cd136861c68b8c24cc653c903c620d55be4b294 (patch)
treeab50372c9ed9cab413e72b62f219d23ca481e935
parentcb67fe0e722a58b6fcf212ef045808dc9a13053a (diff)
Remove PC descriptor
-rw-r--r--application.rb48
-rw-r--r--java/Acme/IntHashtable.classbin3135 -> 0 bytes
-rw-r--r--java/Acme/IntHashtableEntry.classbin420 -> 0 bytes
-rw-r--r--java/Acme/IntHashtableEnumerator.classbin879 -> 0 bytes
-rw-r--r--java/Acme/JPM/Encoders/GifEncoder.classbin6055 -> 0 bytes
-rw-r--r--java/Acme/JPM/Encoders/GifEncoderHashitem.classbin300 -> 0 bytes
-rw-r--r--java/Acme/JPM/Encoders/GrayJPEG.classbin9093 -> 0 bytes
-rw-r--r--java/Acme/JPM/Encoders/ImageEncoder.classbin2918 -> 0 bytes
-rw-r--r--java/Acme/JPM/Encoders/PpmEncoder.classbin1207 -> 0 bytes
-rw-r--r--java/Jmol.jarbin3422261 -> 0 bytes
-rw-r--r--java/JoelibFc.classbin2069 -> 0 bytes
-rw-r--r--java/ant.jarbin999966 -> 0 bytes
-rw-r--r--java/bin2hex.pl35
-rw-r--r--java/cformat/PrintfFormat$DecDouble.classbin1481 -> 0 bytes
-rw-r--r--java/cformat/PrintfFormat$OutBuffer.classbin1048 -> 0 bytes
-rw-r--r--java/cformat/PrintfFormat.classbin7388 -> 0 bytes
-rw-r--r--java/cformat/PrintfFormatTest$TestException.classbin252 -> 0 bytes
-rw-r--r--java/cformat/PrintfFormatTest.classbin11962 -> 0 bytes
-rw-r--r--java/cformat/PrintfStream.classbin1381 -> 0 bytes
-rw-r--r--java/cformat/PrintfWriter.classbin1511 -> 0 bytes
-rw-r--r--java/cformat/ScanfFormat$Cmatch.classbin327 -> 0 bytes
-rw-r--r--java/cformat/ScanfFormat.classbin1990 -> 0 bytes
-rw-r--r--java/cformat/ScanfFormatTest.classbin2208 -> 0 bytes
-rw-r--r--java/cformat/ScanfMatchException.classbin164 -> 0 bytes
-rw-r--r--java/cformat/ScanfReader.classbin8776 -> 0 bytes
-rw-r--r--java/cformat/ScanfReaderTest.classbin9042 -> 0 bytes
-rw-r--r--java/com/obrador/DCT.classbin3647 -> 0 bytes
-rw-r--r--java/com/obrador/Huffman.classbin6454 -> 0 bytes
-rw-r--r--java/com/obrador/Jpeg.classbin3062 -> 0 bytes
-rw-r--r--java/com/obrador/JpegEncoder.classbin5040 -> 0 bytes
-rw-r--r--java/com/obrador/JpegInfo.classbin3277 -> 0 bytes
-rw-r--r--java/com/vladium/utils/ClassScope$1.classbin178 -> 0 bytes
-rw-r--r--java/com/vladium/utils/ClassScope$CallerResolver.classbin452 -> 0 bytes
-rw-r--r--java/com/vladium/utils/ClassScope.classbin4129 -> 0 bytes
-rw-r--r--java/crimson.jarbin196399 -> 0 bytes
-rw-r--r--java/docs/algo/APropertyBFS.html93
-rw-r--r--java/docs/algo/BreadthFirstSearch.html122
-rw-r--r--java/docs/algo/DepthFirstSearch.html137
-rw-r--r--java/docs/algo/DistanceMatrix.html102
-rw-r--r--java/docs/algo/GeomDistanceMatrix.html84
-rw-r--r--java/docs/algo/Morgan.html157
-rw-r--r--java/docs/algo/bibliography.html782
-rw-r--r--java/docs/algo/formulas/o_e+v.gifbin2058 -> 0 bytes
-rw-r--r--java/docs/feature/APropertyBFS.html93
-rw-r--r--java/docs/feature/APropertyDistanceMatrix.html93
-rw-r--r--java/docs/feature/AcidicGroups.html93
-rw-r--r--java/docs/feature/AliphaticOHGroups.html93
-rw-r--r--java/docs/feature/AromaticBonds.html93
-rw-r--r--java/docs/feature/AromaticOHGroups.html93
-rw-r--r--java/docs/feature/AtomBondOrderSum.html3
-rw-r--r--java/docs/feature/AtomENAllredRochow.html3
-rw-r--r--java/docs/feature/AtomENPauling.html3
-rw-r--r--java/docs/feature/AtomENSanderson.html3
-rw-r--r--java/docs/feature/AtomElectronAffinity.html3
-rw-r--r--java/docs/feature/AtomExplicitHydrogenCount.html3
-rw-r--r--java/docs/feature/AtomFreeElectronsCount.html3
-rw-r--r--java/docs/feature/AtomFreeOxygenCount.html3
-rw-r--r--java/docs/feature/AtomHeavyValence.html3
-rw-r--r--java/docs/feature/AtomHeteroValence.html3
-rw-r--r--java/docs/feature/AtomHybridisation.html3
-rw-r--r--java/docs/feature/AtomImplicitHydrogenCount.html3
-rw-r--r--java/docs/feature/AtomImplicitValence.html3
-rw-r--r--java/docs/feature/AtomInAcceptor.html93
-rw-r--r--java/docs/feature/AtomInAromaticSystem.html3
-rw-r--r--java/docs/feature/AtomInConjEnvironment.html184
-rw-r--r--java/docs/feature/AtomInDonAcc.html93
-rw-r--r--java/docs/feature/AtomInDonor.html93
-rw-r--r--java/docs/feature/AtomInRing.html93
-rw-r--r--java/docs/feature/AtomInRingsCount.html3
-rw-r--r--java/docs/feature/AtomInTerminalCarbon.html93
-rw-r--r--java/docs/feature/AtomIsAlphaBetaUnsaturated.html3
-rw-r--r--java/docs/feature/AtomIsAmideNitrogen.html3
-rw-r--r--java/docs/feature/AtomIsAntiClockwise.html3
-rw-r--r--java/docs/feature/AtomIsAromaticNOxide.html3
-rw-r--r--java/docs/feature/AtomIsAxial.html3
-rw-r--r--java/docs/feature/AtomIsCarbon.html3
-rw-r--r--java/docs/feature/AtomIsCarboxylOxygen.html3
-rw-r--r--java/docs/feature/AtomIsChiral.html3
-rw-r--r--java/docs/feature/AtomIsClockwise.html3
-rw-r--r--java/docs/feature/AtomIsElectronegative.html3
-rw-r--r--java/docs/feature/AtomIsHalogen.html3
-rw-r--r--java/docs/feature/AtomIsHeteroatom.html3
-rw-r--r--java/docs/feature/AtomIsHydrogen.html3
-rw-r--r--java/docs/feature/AtomIsNegative.html93
-rw-r--r--java/docs/feature/AtomIsNitroOxygen.html3
-rw-r--r--java/docs/feature/AtomIsNitrogen.html3
-rw-r--r--java/docs/feature/AtomIsNonPolarHydrogen.html3
-rw-r--r--java/docs/feature/AtomIsOxygen.html3
-rw-r--r--java/docs/feature/AtomIsPhosphateOxygen.html3
-rw-r--r--java/docs/feature/AtomIsPhosphorus.html3
-rw-r--r--java/docs/feature/AtomIsPolarHydrogen.html3
-rw-r--r--java/docs/feature/AtomIsPositive.html93
-rw-r--r--java/docs/feature/AtomIsSulfateOxygen.html3
-rw-r--r--java/docs/feature/AtomIsSulfur.html3
-rw-r--r--java/docs/feature/AtomIsUnsaturated.html3
-rw-r--r--java/docs/feature/AtomKekuleBondOrderSum.html3
-rw-r--r--java/docs/feature/AtomMass.html93
-rw-r--r--java/docs/feature/AtomPartialCharge.html3
-rw-r--r--java/docs/feature/AtomType.html3
-rw-r--r--java/docs/feature/AtomValence.html93
-rw-r--r--java/docs/feature/AtomValenceSum.html3
-rw-r--r--java/docs/feature/AtomVanDerWaalsVolume.html93
-rw-r--r--java/docs/feature/Autocorrelation.html168
-rw-r--r--java/docs/feature/BCUT.html3
-rw-r--r--java/docs/feature/BasicGroups.html93
-rw-r--r--java/docs/feature/BondInAromaticSystem.html3
-rw-r--r--java/docs/feature/BondInRing.html3
-rw-r--r--java/docs/feature/BondIsAmide.html3
-rw-r--r--java/docs/feature/BondIsCarbonyl.html3
-rw-r--r--java/docs/feature/BondIsClosure.html3
-rw-r--r--java/docs/feature/BondIsEster.html3
-rw-r--r--java/docs/feature/BondIsPrimaryAmide.html3
-rw-r--r--java/docs/feature/BondIsRotor.html3
-rw-r--r--java/docs/feature/BondKekuleType.html3
-rw-r--r--java/docs/feature/BurdenEigenvalues.html3
-rw-r--r--java/docs/feature/BurdenModifiedEigenvalues.html96
-rw-r--r--java/docs/feature/CompressedFeatureMatrix.html3
-rw-r--r--java/docs/feature/ConjElectroTopolState.html173
-rw-r--r--java/docs/feature/ConjugatedTopologicalDistance.html117
-rw-r--r--java/docs/feature/DistanceDistanceMatrix.html3
-rw-r--r--java/docs/feature/DistanceMatrix.html111
-rw-r--r--java/docs/feature/Dummy.html3
-rw-r--r--java/docs/feature/ElectrogeometricalState.html139
-rw-r--r--java/docs/feature/ElectrotopologicalState.html139
-rw-r--r--java/docs/feature/FractionRotatableBonds.html93
-rw-r--r--java/docs/feature/GeomDistanceMatrix.html93
-rw-r--r--java/docs/feature/GeometricalDiameter.html93
-rw-r--r--java/docs/feature/GeometricalRadius.html93
-rw-r--r--java/docs/feature/GeometricalShapeCoefficient.html93
-rw-r--r--java/docs/feature/GlobalTopologicalChargeIndex.html96
-rw-r--r--java/docs/feature/GraphPotentials.html131
-rw-r--r--java/docs/feature/GraphShapeCoefficient.html93
-rw-r--r--java/docs/feature/HBA1.html94
-rw-r--r--java/docs/feature/HBA2.html94
-rw-r--r--java/docs/feature/HBD1.html93
-rw-r--r--java/docs/feature/HBD2.html94
-rw-r--r--java/docs/feature/HeavyBonds.html93
-rw-r--r--java/docs/feature/HeteroCycles.html93
-rw-r--r--java/docs/feature/HydrophobicGroups.html93
-rw-r--r--java/docs/feature/IntrinsicState.html145
-rw-r--r--java/docs/feature/KierShape1.html176
-rw-r--r--java/docs/feature/KierShape2.html131
-rw-r--r--java/docs/feature/KierShape3.html131
-rw-r--r--java/docs/feature/LogP.html96
-rw-r--r--java/docs/feature/MolarRefractivity.html96
-rw-r--r--java/docs/feature/MolecularWeight.html93
-rw-r--r--java/docs/feature/MoleculeHashcode.html3
-rw-r--r--java/docs/feature/NO2Groups.html97
-rw-r--r--java/docs/feature/NumberOfAtoms.html93
-rw-r--r--java/docs/feature/NumberOfB.html93
-rw-r--r--java/docs/feature/NumberOfBonds.html93
-rw-r--r--java/docs/feature/NumberOfBr.html93
-rw-r--r--java/docs/feature/NumberOfC.html93
-rw-r--r--java/docs/feature/NumberOfCl.html93
-rw-r--r--java/docs/feature/NumberOfF.html93
-rw-r--r--java/docs/feature/NumberOfHal.html93
-rw-r--r--java/docs/feature/NumberOfI.html93
-rw-r--r--java/docs/feature/NumberOfN.html93
-rw-r--r--java/docs/feature/NumberOfO.html93
-rw-r--r--java/docs/feature/NumberOfP.html93
-rw-r--r--java/docs/feature/NumberOfS.html93
-rw-r--r--java/docs/feature/OSOGroups.html93
-rw-r--r--java/docs/feature/PolarSurfaceArea.html96
-rw-r--r--java/docs/feature/RadialDistributionFunction.html230
-rw-r--r--java/docs/feature/RotatableBonds.html94
-rw-r--r--java/docs/feature/SMILESMolecule.html3
-rw-r--r--java/docs/feature/SO2Groups.html97
-rw-r--r--java/docs/feature/SOGroups.html93
-rw-r--r--java/docs/feature/SSKey3DS.html779
-rw-r--r--java/docs/feature/TopologicalAtomPair.html93
-rw-r--r--java/docs/feature/TopologicalDiameter.html93
-rw-r--r--java/docs/feature/TopologicalRadius.html93
-rw-r--r--java/docs/feature/WeightedBurdenEigenvalues.html3
-rw-r--r--java/docs/feature/WeightedBurdenModifiedEigenvalues.html93
-rw-r--r--java/docs/feature/ZagrebIndex1.html123
-rw-r--r--java/docs/feature/ZagrebIndex2.html143
-rw-r--r--java/docs/feature/bibliography.html911
-rw-r--r--java/docs/feature/formulas/alpha.gifbin192 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/autocorrelation.gifbin6083 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/cets.gifbin6677 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/chi_iA.gifbin1966 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/ctd.gifbin1448 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/delta.gifbin207 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/delta_i.gifbin221 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/delta_i_nu.gifbin262 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/egs.gifbin5739 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/elctronegativity_charge.gifbin4096 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/electronegativity_charge.gifbin1410 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/ets.gifbin5351 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/graphpotentials_1.gifbin11481 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/istate.gifbin2399 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/kier1.gifbin261 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/kier1_1.gifbin1955 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/kier1_2.gifbin1737 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/kier2.gifbin261 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/kier2_1.gifbin2282 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/kier3.gifbin261 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/kier3_1.gifbin4916 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/nu_i.gifbin1010 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/rdf.gifbin21211 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/rdf2.gifbin32754 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/zagreb1.gifbin1156 -> 0 bytes
-rw-r--r--java/docs/feature/formulas/zagreb2.gifbin1551 -> 0 bytes
-rw-r--r--java/docs/literature.html44
-rw-r--r--java/docs/literature.tex34
-rw-r--r--java/itext-0.94.jarbin852984 -> 0 bytes
-rw-r--r--java/j3dcore.jarbin2959771 -> 0 bytes
-rw-r--r--java/j3dutils.jarbin1703580 -> 0 bytes
-rw-r--r--java/jaxp.jarbin33323 -> 0 bytes
-rw-r--r--java/jdom.jarbin127118 -> 0 bytes
-rw-r--r--java/jmat/MatlabSyntax.classbin7832 -> 0 bytes
-rw-r--r--java/jmat/data/Matrix.classbin18006 -> 0 bytes
-rw-r--r--java/jmat/data/RandomMatrix.classbin6123 -> 0 bytes
-rw-r--r--java/jmat/data/RandomVariable.classbin1482 -> 0 bytes
-rw-r--r--java/jmat/data/Text.classbin1829 -> 0 bytes
-rw-r--r--java/jmat/data/arrayTools/Find.classbin2340 -> 0 bytes
-rw-r--r--java/jmat/data/arrayTools/Shuffle.classbin915 -> 0 bytes
-rw-r--r--java/jmat/data/arrayTools/Sort.classbin624 -> 0 bytes
-rw-r--r--java/jmat/data/matrixDecompositions/CholeskyDecomposition.classbin1503 -> 0 bytes
-rw-r--r--java/jmat/data/matrixDecompositions/EigenvalueDecomposition.classbin8318 -> 0 bytes
-rw-r--r--java/jmat/data/matrixDecompositions/LUDecomposition.classbin2166 -> 0 bytes
-rw-r--r--java/jmat/data/matrixDecompositions/Mathfun.classbin329 -> 0 bytes
-rw-r--r--java/jmat/data/matrixDecompositions/QRDecomposition.classbin2082 -> 0 bytes
-rw-r--r--java/jmat/data/matrixDecompositions/SingularValueDecomposition.classbin4647 -> 0 bytes
-rw-r--r--java/jmat/function/DoubleFunction.classbin1150 -> 0 bytes
-rw-r--r--java/jmat/function/DoubleFunctionExpression.classbin1470 -> 0 bytes
-rw-r--r--java/jmat/function/DoubleFunctionInterpolation.classbin1320 -> 0 bytes
-rw-r--r--java/jmat/function/InvokeDoubleFunction.classbin1359 -> 0 bytes
-rw-r--r--java/jmat/function/InvokeMatrixFunction.classbin1218 -> 0 bytes
-rw-r--r--java/jmat/function/MatrixFunction.classbin618 -> 0 bytes
-rw-r--r--java/jmat/function/MatrixFunctionExpression.classbin1286 -> 0 bytes
-rw-r--r--java/jmat/function/TestDoubleFunction.classbin588 -> 0 bytes
-rw-r--r--java/jmat/function/TestDoubleFunctionExpression.classbin1529 -> 0 bytes
-rw-r--r--java/jmat/function/expressionParser/Evaluator$Node.classbin4425 -> 0 bytes
-rw-r--r--java/jmat/function/expressionParser/Evaluator$Operator.classbin745 -> 0 bytes
-rw-r--r--java/jmat/function/expressionParser/Evaluator.classbin6482 -> 0 bytes
-rw-r--r--java/jmat/io/data/MatrixFile.classbin1315 -> 0 bytes
-rw-r--r--java/jmat/io/data/MatrixMMLFile.classbin1314 -> 0 bytes
-rw-r--r--java/jmat/io/data/TextFile.classbin1995 -> 0 bytes
-rw-r--r--java/jmat/io/data/fileTools/CharFile.classbin1267 -> 0 bytes
-rw-r--r--java/jmat/io/data/fileTools/MatrixMML.classbin1684 -> 0 bytes
-rw-r--r--java/jmat/io/data/fileTools/MatrixString.classbin3183 -> 0 bytes
-rw-r--r--java/jmat/io/data/fileTools/TextString.classbin696 -> 0 bytes
-rw-r--r--java/jmat/io/data/fileTools/XMLFile.classbin1299 -> 0 bytes
-rw-r--r--java/jmat/io/gui/FrameView.classbin578 -> 0 bytes
-rw-r--r--java/jmat/io/gui/FunctionPlot2D.classbin1723 -> 0 bytes
-rw-r--r--java/jmat/io/gui/FunctionPlot3D.classbin2031 -> 0 bytes
-rw-r--r--java/jmat/io/gui/MatrixHist2D.classbin2619 -> 0 bytes
-rw-r--r--java/jmat/io/gui/MatrixHist3D.classbin2984 -> 0 bytes
-rw-r--r--java/jmat/io/gui/MatrixPlot2D.classbin1964 -> 0 bytes
-rw-r--r--java/jmat/io/gui/MatrixPlot3D.classbin2104 -> 0 bytes
-rw-r--r--java/jmat/io/gui/MatrixTable$DoubleModel.classbin1242 -> 0 bytes
-rw-r--r--java/jmat/io/gui/MatrixTable.classbin1815 -> 0 bytes
-rw-r--r--java/jmat/io/gui/PanelParameters.classbin2779 -> 0 bytes
-rw-r--r--java/jmat/io/gui/Plot2D.classbin3676 -> 0 bytes
-rw-r--r--java/jmat/io/gui/Plot3D.classbin4305 -> 0 bytes
-rw-r--r--java/jmat/io/gui/Progress.classbin828 -> 0 bytes
-rw-r--r--java/jmat/io/gui/TextWindow.classbin596 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/Axe2D.classbin3528 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/Axe3D.classbin4923 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/Coordinates2D.classbin1263 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/Coordinates3D.classbin1405 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/DataPlot2D.classbin2440 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/DataPlot3D.classbin3092 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/Eye3D.classbin439 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/Grid2D.classbin3252 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/Grid3D.classbin5428 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/NotedPoint2D.classbin1866 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/NotedPoint3D.classbin2095 -> 0 bytes
-rw-r--r--java/jmat/io/gui/plotTools/PlotAttributes.classbin1772 -> 0 bytes
-rw-r--r--java/jmat/test/Testjmat.classbin13003 -> 0 bytes
-rw-r--r--java/joelib2.properties502
-rw-r--r--java/joelib2/algo/APropertyBFS.classbin6862 -> 0 bytes
-rw-r--r--java/joelib2/algo/BFS.classbin5677 -> 0 bytes
-rw-r--r--java/joelib2/algo/BFSResult.classbin3883 -> 0 bytes
-rw-r--r--java/joelib2/algo/DFS.classbin6167 -> 0 bytes
-rw-r--r--java/joelib2/algo/DFSResult.classbin4297 -> 0 bytes
-rw-r--r--java/joelib2/algo/clique/BronKerbosch.classbin1691 -> 0 bytes
-rw-r--r--java/joelib2/algo/clique/CliqueFinder.classbin4809 -> 0 bytes
-rw-r--r--java/joelib2/algo/clique/DFMax.classbin1715 -> 0 bytes
-rw-r--r--java/joelib2/algo/clique/SHIAComparator.classbin676 -> 0 bytes
-rw-r--r--java/joelib2/algo/clique/Set.classbin370 -> 0 bytes
-rw-r--r--java/joelib2/algo/contribution/BasicGroupContributions.classbin1560 -> 0 bytes
-rw-r--r--java/joelib2/algo/contribution/GroupContributionPredictor.classbin2819 -> 0 bytes
-rw-r--r--java/joelib2/algo/contribution/GroupContributions.classbin770 -> 0 bytes
-rw-r--r--java/joelib2/algo/datamining/weka/APWekaHelper.classbin2725 -> 0 bytes
-rw-r--r--java/joelib2/algo/datamining/weka/InstancesHelper.classbin3839 -> 0 bytes
-rw-r--r--java/joelib2/algo/datamining/weka/MolInstance.classbin2440 -> 0 bytes
-rw-r--r--java/joelib2/algo/datamining/weka/MolInstances.classbin8314 -> 0 bytes
-rw-r--r--java/joelib2/algo/datamining/weka/MolInstancesCache.classbin12544 -> 0 bytes
-rw-r--r--java/joelib2/algo/datamining/weka/MolSparseInstance.classbin10045 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/AtomDouble.classbin743 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/AtomDoubleComparator.classbin705 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/AtomDoubleParent.classbin930 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/Morgan.classbin7960 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/MorganTest.classbin3685 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/SingleTieResolver.classbin236 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/TieResolver.classbin241 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/BasicTieResolver.classbin983 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverBO.classbin742 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverDistance.classbin1782 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverENGrad.classbin709 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverElectrons.classbin622 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverElement.classbin619 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverGraphPot.classbin1637 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverImpVal.classbin672 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverImpValGrad.classbin714 -> 0 bytes
-rw-r--r--java/joelib2/algo/morgan/types/SingleTieResolverPartCh.classbin667 -> 0 bytes
-rw-r--r--java/joelib2/data/AbstractDataHolder.classbin317 -> 0 bytes
-rw-r--r--java/joelib2/data/AromaticityTyper.classbin306 -> 0 bytes
-rw-r--r--java/joelib2/data/AtomTypeConversionHolder.classbin216 -> 0 bytes
-rw-r--r--java/joelib2/data/AtomTyper.classbin195 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicAromaticityTyper.classbin11423 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicAtomTypeConversionHolder.classbin4790 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicAtomTyper.classbin5129 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicElementHolder.classbin5908 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicGroupContributionHolder.classbin5343 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicHybridisationTyper.classbin4081 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicImplicitValenceTyper.classbin5152 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicIsotopeHolder.classbin3564 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicProtonationModel.classbin4959 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicResidueData.classbin3096 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicRotorRulesHolder.classbin7489 -> 0 bytes
-rw-r--r--java/joelib2/data/BasicTransformationRulesHolder.classbin6121 -> 0 bytes
-rw-r--r--java/joelib2/data/ElementHolder.classbin562 -> 0 bytes
-rw-r--r--java/joelib2/data/GroupContributionHolder.classbin194 -> 0 bytes
-rw-r--r--java/joelib2/data/HybridisationTyper.classbin145 -> 0 bytes
-rw-r--r--java/joelib2/data/IdentifierExpertSystem.classbin12252 -> 0 bytes
-rw-r--r--java/joelib2/data/IdentifierHardDependencies.classbin211 -> 0 bytes
-rw-r--r--java/joelib2/data/IdentifierSoftDefaultSystem.classbin3399 -> 0 bytes
-rw-r--r--java/joelib2/data/IdentifierSoftDependencies.classbin241 -> 0 bytes
-rw-r--r--java/joelib2/data/ImplicitValenceTyper.classbin263 -> 0 bytes
-rw-r--r--java/joelib2/data/IsotopeHolder.classbin124 -> 0 bytes
-rw-r--r--java/joelib2/data/ProtonationModel.classbin206 -> 0 bytes
-rw-r--r--java/joelib2/data/ResidueData.classbin367 -> 0 bytes
-rw-r--r--java/joelib2/data/RotorRulesHolder.classbin206 -> 0 bytes
-rw-r--r--java/joelib2/data/TransformationRulesHolder.classbin139 -> 0 bytes
-rw-r--r--java/joelib2/data/images/closeFile.gifbin1965 -> 0 bytes
-rw-r--r--java/joelib2/data/images/joe_bws.gifbin628 -> 0 bytes
-rw-r--r--java/joelib2/data/images/joelib.gifbin3133 -> 0 bytes
-rw-r--r--java/joelib2/data/images/openFile.gifbin1960 -> 0 bytes
-rw-r--r--java/joelib2/data/images/process.gifbin1865 -> 0 bytes
-rw-r--r--java/joelib2/data/images/smarts.gifbin1828 -> 0 bytes
-rw-r--r--java/joelib2/data/plain/LogP.contributions169
-rw-r--r--java/joelib2/data/plain/MR.contributions168
-rw-r--r--java/joelib2/data/plain/PSA.contributions68
-rw-r--r--java/joelib2/data/plain/aromatic.txt54
-rw-r--r--java/joelib2/data/plain/atomtype.txt88
-rw-r--r--java/joelib2/data/plain/desc2ignore.txt54
-rw-r--r--java/joelib2/data/plain/element.txt151
-rw-r--r--java/joelib2/data/plain/hybridisation.txt61
-rw-r--r--java/joelib2/data/plain/implicitValence.txt94
-rw-r--r--java/joelib2/data/plain/isotope-small.txt137
-rw-r--r--java/joelib2/data/plain/isotope.txt151
-rw-r--r--java/joelib2/data/plain/knownResults.txt775
-rw-r--r--java/joelib2/data/plain/molconnz350.txt67
-rw-r--r--java/joelib2/data/plain/phmodel.txt127
-rw-r--r--java/joelib2/data/plain/resdata.txt1145
-rw-r--r--java/joelib2/data/plain/residue.txt1145
-rw-r--r--java/joelib2/data/plain/ringlib.txt563
-rw-r--r--java/joelib2/data/plain/torlib.txt28
-rw-r--r--java/joelib2/data/plain/types.txt209
-rw-r--r--java/joelib2/example/AtomTyperExample.classbin3176 -> 0 bytes
-rw-r--r--java/joelib2/example/CombineExample.classbin5415 -> 0 bytes
-rw-r--r--java/joelib2/example/ComparisonExample.classbin5268 -> 0 bytes
-rw-r--r--java/joelib2/example/ConvertExample.classbin14575 -> 0 bytes
-rw-r--r--java/joelib2/example/ConvertSkipExample.classbin14700 -> 0 bytes
-rw-r--r--java/joelib2/example/DescriptorSelectionExample.classbin5204 -> 0 bytes
-rw-r--r--java/joelib2/example/DescriptorStatisticExample.classbin3850 -> 0 bytes
-rw-r--r--java/joelib2/example/EuklidianComparison.classbin6822 -> 0 bytes
-rw-r--r--java/joelib2/example/ExternalProcessFilterExample.classbin3748 -> 0 bytes
-rw-r--r--java/joelib2/example/FeatureCalculationExample.classbin12717 -> 0 bytes
-rw-r--r--java/joelib2/example/FeatureExample.classbin5469 -> 0 bytes
-rw-r--r--java/joelib2/example/GhemicalExample.classbin4563 -> 0 bytes
-rw-r--r--java/joelib2/example/GroupContributionExample.classbin2694 -> 0 bytes
-rw-r--r--java/joelib2/example/MoleculeExample.classbin6132 -> 0 bytes
-rw-r--r--java/joelib2/example/SMARTSMatchingExample.classbin3856 -> 0 bytes
-rw-r--r--java/joelib2/example/SMILESExample.classbin2697 -> 0 bytes
-rw-r--r--java/joelib2/example/SSSRFinderExample.classbin3108 -> 0 bytes
-rw-r--r--java/joelib2/ext/Corina.classbin4518 -> 0 bytes
-rw-r--r--java/joelib2/ext/External.classbin312 -> 0 bytes
-rw-r--r--java/joelib2/ext/ExternalException.classbin213 -> 0 bytes
-rw-r--r--java/joelib2/ext/ExternalFactory.classbin4187 -> 0 bytes
-rw-r--r--java/joelib2/ext/ExternalHelper.classbin1097 -> 0 bytes
-rw-r--r--java/joelib2/ext/ExternalInfo.classbin1625 -> 0 bytes
-rw-r--r--java/joelib2/ext/Petra.classbin4768 -> 0 bytes
-rw-r--r--java/joelib2/ext/SimpleExternalProcess.classbin1919 -> 0 bytes
-rw-r--r--java/joelib2/ext/Title2Data.classbin4889 -> 0 bytes
-rw-r--r--java/joelib2/ext/XlogP.classbin5807 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractAtomsCounter.classbin3834 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractBoolean.classbin2808 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractDouble.classbin2799 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractDoubleAtomProperty.classbin2652 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractDynamicAtomProperty.classbin2851 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractDynamicBondProperty.classbin2851 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractInt.classbin2812 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractSMARTSCounter.classbin4034 -> 0 bytes
-rw-r--r--java/joelib2/feature/AbstractStringAtomProperty.classbin2730 -> 0 bytes
-rw-r--r--java/joelib2/feature/BasicFeatureDescription.classbin1842 -> 0 bytes
-rw-r--r--java/joelib2/feature/BasicFeatureInfo.classbin2579 -> 0 bytes
-rw-r--r--java/joelib2/feature/BitVectorValue.classbin136 -> 0 bytes
-rw-r--r--java/joelib2/feature/Description.classbin1865 -> 0 bytes
-rw-r--r--java/joelib2/feature/DistanceMetricValue.classbin283 -> 0 bytes
-rw-r--r--java/joelib2/feature/Feature.classbin857 -> 0 bytes
-rw-r--r--java/joelib2/feature/FeatureDescription.classbin289 -> 0 bytes
-rw-r--r--java/joelib2/feature/FeatureException.classbin216 -> 0 bytes
-rw-r--r--java/joelib2/feature/FeatureFactory.classbin2079 -> 0 bytes
-rw-r--r--java/joelib2/feature/FeatureHelper.classbin8364 -> 0 bytes
-rw-r--r--java/joelib2/feature/FeatureInfo.classbin210 -> 0 bytes
-rw-r--r--java/joelib2/feature/FeatureResult.classbin463 -> 0 bytes
-rw-r--r--java/joelib2/feature/NativeValue.classbin323 -> 0 bytes
-rw-r--r--java/joelib2/feature/NumberFormatResult.classbin177 -> 0 bytes
-rw-r--r--java/joelib2/feature/ResultFactory.classbin6805 -> 0 bytes
-rw-r--r--java/joelib2/feature/data/MolDescCounter.classbin4201 -> 0 bytes
-rw-r--r--java/joelib2/feature/data/MoleculeCache.classbin1270 -> 0 bytes
-rw-r--r--java/joelib2/feature/data/MoleculesDescriptorMatrix.classbin14561 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/FieldHelper.classbin1975 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/GenerateFieldFeatures.classbin1801 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/JMolFieldViewer.classbin1790 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/PointCloud.classbin1071 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/SimpleESField.classbin2867 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/SimpleField.classbin352 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/SimpleFieldViewer.classbin1724 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/SimpleStericField.classbin2974 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/UniverseBuilder.classbin1514 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/potentials/Coulomb.classbin359 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/potentials/ElectrostaticPotential.classbin153 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/potentials/Identity.classbin327 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/potentials/LennardJones.classbin481 -> 0 bytes
-rw-r--r--java/joelib2/feature/fields/potentials/StericPotential.classbin137 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/APropDoubleArrResult.classbin5433 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/APropDoubleResult.classbin4187 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/APropIntResult.classbin3099 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/AtomDoubleResult.classbin1369 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/AtomDynamicResult.classbin2778 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/AtomIntResult.classbin1322 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/AtomStringResult.classbin1434 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/BitArrayResult.classbin4008 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/BitResult.classbin4250 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/BondDoubleResult.classbin1369 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/BondDynamicResult.classbin2624 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/BondIntResult.classbin1322 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/BooleanResult.classbin3018 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/DoubleArrayResult.classbin4292 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/DoubleMatrixResult.classbin4333 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/DoubleResult.classbin3117 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/DynamicArrayResult.classbin7585 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/FloatMatrixResult.classbin4604 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/IntArrayResult.classbin3909 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/IntBitArrayResult.classbin4198 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/IntMatrixResult.classbin3982 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/IntResult.classbin3167 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/SMILESResult.classbin2435 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/StringArrayResult.classbin3971 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/StringResult.classbin1977 -> 0 bytes
-rw-r--r--java/joelib2/feature/result/StringVectorResult.classbin3539 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/APropertyDistanceMatrix.classbin4253 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/Autocorrelation.classbin5603 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/BCUT.classbin4716 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/BurdenEigenvalues.classbin6571 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/BurdenModifiedEigenvalues.classbin4778 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/CharacteristicPolynomial.classbin5802 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/CharacteristicPolynomialCoefficients.classbin5957 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/ConjElectroTopolState.classbin6033 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/ConjugatedTopologicalDistance.classbin3497 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/DistanceDistanceMatrix.classbin4234 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/DistanceMatrix.classbin4404 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/ElectrogeometricalState.classbin5338 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/ElectrotopologicalState.classbin5973 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/FractionRotatableBonds.classbin2515 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/GeomDistanceMatrix.classbin4021 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/GeometricalDiameter.classbin2818 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/GeometricalRadius.classbin2818 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/GeometricalShapeCoefficient.classbin2875 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/GlobalTopologicalChargeIndex.classbin6438 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/GraphPotentials.classbin3171 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/GraphShapeCoefficient.classbin2780 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/IntrinsicState.classbin3458 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/KierShape1.classbin2589 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/KierShape2.classbin2598 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/KierShape3.classbin2706 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/LogP.classbin2318 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/MolarRefractivity.classbin2328 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/MolecularWeight.classbin2306 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/MoleculeHashcode.classbin2639 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/PolarSurfaceArea.classbin2329 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/RadialDistributionFunction.classbin8152 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/RotatableBonds.classbin2495 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/SMILESMolecule.classbin3445 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/SSKey3DS.classbin9920 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/TopologicalDiameter.classbin2798 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/TopologicalRadius.classbin2792 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/WeightedBurdenEigenvalues.classbin8288 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/WeightedBurdenModifiedEigenvalues.classbin6325 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/ZagrebIndex1.classbin2390 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/ZagrebIndex2.classbin2526 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractBondOrderSum.classbin558 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractENAllredRochow.classbin443 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractENPauling.classbin433 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractENSanderson.classbin437 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractElectronAffinity.classbin447 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractExplicitHydrogenCount.classbin607 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractFreeElectronsCount.classbin1998 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractFreeOxygenCount.classbin780 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractHeavyValence.classbin694 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractHeteroValence.classbin699 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractImplicitHydrogenCount.classbin425 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractInRingsCount.classbin1129 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractIsAlphaBetaUnsaturated.classbin899 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractIsAromaticNOxide.classbin974 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractKekuleBondOrderSum.classbin703 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractMass.classbin597 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractValence.classbin292 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractValenceSum.classbin681 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AbstractVanDerWaalsVolume.classbin557 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomBondOrderSum.classbin2779 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomENAllredRochow.classbin2469 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomENPauling.classbin2456 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomENSanderson.classbin2460 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomElectronAffinity.classbin2470 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomExplicitHydrogenCount.classbin2664 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomFreeElectronsCount.classbin2766 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomFreeOxygenCount.classbin2770 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomHeavyValence.classbin2747 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomHeteroValence.classbin2751 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomHybridisation.classbin4766 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomImplicitHydrogenCount.classbin2787 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomImplicitValence.classbin4445 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInAcceptor.classbin2986 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInAromaticSystem.classbin5660 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInConjEnvironment.classbin3024 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInDonAcc.classbin2934 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInDonor.classbin3073 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInRing.classbin5088 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInRingsCount.classbin2739 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomInTerminalCarbon.classbin2938 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsAlphaBetaUnsaturated.classbin2817 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsAmideNitrogen.classbin3494 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsAntiClockwise.classbin2393 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsAromaticNOxide.classbin2890 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsAxial.classbin3812 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsCarbon.classbin2407 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsCarboxylOxygen.classbin3501 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsChiral.classbin3168 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsClockwise.classbin2385 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsElectronegative.classbin2469 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsHalogen.classbin2436 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsHeteroatom.classbin2534 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsHydrogen.classbin2410 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsNegative.classbin2409 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsNitroOxygen.classbin3511 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsNitrogen.classbin2411 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsNonPolarHydrogen.classbin3252 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsOxygen.classbin2407 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsPhosphateOxygen.classbin3517 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsPhosphorus.classbin2415 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsPolarHydrogen.classbin3282 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsPositive.classbin2409 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsSulfateOxygen.classbin3505 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsSulfur.classbin2407 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomIsUnsaturated.classbin2650 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomKekuleBondOrderSum.classbin2912 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomMass.classbin2620 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomPartialCharge.classbin3400 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomType.classbin3395 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomValence.classbin2534 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomValenceSum.classbin2949 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atomlabel/AtomVanDerWaalsVolume.classbin2664 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/AtomPair.classbin3129 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/AtomPairAtomType.classbin2465 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/AtomPairResult.classbin4639 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/AtomPairTypeComparator.classbin1002 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/AtomPairTypeHolder.classbin1483 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/AtomTypePair.classbin798 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/BasicAPDistanceMetric.classbin1419 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/atompair/TopologicalAtomPair.classbin6574 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondInAromaticSystem.classbin5481 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondInRing.classbin4955 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondIsAmide.classbin3064 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondIsCarbonyl.classbin2705 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondIsClosure.classbin4849 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondIsEster.classbin3060 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondIsPrimaryAmide.classbin3195 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondIsRotor.classbin2785 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/bondlabel/BondKekuleType.classbin3202 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/AcidicGroups.classbin2092 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/AliphaticOHGroups.classbin2056 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/AromaticBonds.classbin2497 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/AromaticOHGroups.classbin2055 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/BasicGroups.classbin2138 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/HBA1.classbin2093 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/HBA2.classbin2105 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/HBD1.classbin2037 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/HBD2.classbin2137 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/HeavyBonds.classbin3876 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/HeteroCycles.classbin3755 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/HydrophobicGroups.classbin2091 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NO2Groups.classbin2053 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfAtoms.classbin1967 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfB.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfBonds.classbin1967 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfBr.classbin2069 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfC.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfCl.classbin2069 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfF.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfHal.classbin2144 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfI.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfN.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfO.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfP.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/NumberOfS.classbin2067 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/OSOGroups.classbin2054 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/SO2Groups.classbin2056 -> 0 bytes
-rw-r--r--java/joelib2/feature/types/count/SOGroups.classbin2061 -> 0 bytes
-rw-r--r--java/joelib2/feature/util/AtomPropertyDescriptors.classbin3731 -> 0 bytes
-rw-r--r--java/joelib2/feature/util/SMARTSDescriptors.classbin2691 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/ConvertPanel$ConvertActionListener.classbin952 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/ConvertPanel.classbin7220 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/InfoPanel$1.classbin2355 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/InfoPanel$DescriptorListActionListener.classbin793 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/InfoPanel$InfoActionListener.classbin864 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/InfoPanel.classbin10087 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/SelectionPanel.classbin1849 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/SimpleGUIExample$1.classbin588 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/SimpleGUIExample$JOELibTestGUIActionListener.classbin1008 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/SimpleGUIExample.classbin7365 -> 0 bytes
-rw-r--r--java/joelib2/gui/example/StatisticPanel.classbin1890 -> 0 bytes
-rw-r--r--java/joelib2/gui/jmol/Joelib3DPanel.classbin1287 -> 0 bytes
-rw-r--r--java/joelib2/gui/jmol/JoelibJmolAdapter$AtomIterator.classbin1924 -> 0 bytes
-rw-r--r--java/joelib2/gui/jmol/JoelibJmolAdapter$BondIterator.classbin1587 -> 0 bytes
-rw-r--r--java/joelib2/gui/jmol/JoelibJmolAdapter.classbin1703 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/Arrow.classbin707 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/Arrows.classbin1279 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/ConjugatedRing.classbin1835 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/ConjugatedRings.classbin1285 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/FromToAtoms.classbin1536 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/Mol2Image.classbin7383 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/MoleculeViewer2D.classbin7506 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/OrthoLine.classbin942 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/OrthoLines.classbin1295 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/RenderAtom.classbin304 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/RenderHelper.classbin7002 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/Renderer2D.classbin21359 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/Renderer2DChangeListener.classbin180 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/Renderer2DModel.classbin10339 -> 0 bytes
-rw-r--r--java/joelib2/gui/render2D/RenderingAtoms.classbin4510 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/Viewer.classbin2271 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$1.classbin572 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$10.classbin580 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$11.classbin582 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$12.classbin588 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$13.classbin579 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$14.classbin582 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$15.classbin574 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$16.classbin536 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$2.classbin572 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$3.classbin572 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$4.classbin573 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$5.classbin569 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$6.classbin568 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$7.classbin573 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$8.classbin576 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame$9.classbin576 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerFrame.classbin11699 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/ViewerUsage.classbin3905 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/AtomNode.classbin1134 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/BondNode.classbin4591 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/Cylinder.classbin1490 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/DragBehavior.classbin2572 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/IcoSphere.classbin2746 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/IndexedCylinder.classbin1902 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/JPanel3D.classbin1711 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/MolecularScene.classbin9169 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/MoleculeNode.classbin2189 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/MouseFastRotate.classbin679 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/PickHighlightBehavior.classbin3971 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/RenderStyle.classbin324 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/RenderTable.classbin4642 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/SharedAtomGroup.classbin1835 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/SharedBondGroup.classbin1242 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/graphics3D/Sphere.classbin1449 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/math/geometry/GeoVector3D.classbin1720 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/math/geometry/Geometry.classbin3163 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/math/geometry/Line.classbin1222 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/math/geometry/Point3D.classbin1546 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/math/util/MathUtils.classbin232 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/molecule/Matrix3D.classbin5017 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/molecule/ViewerAtom.classbin2229 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/molecule/ViewerAtoms.classbin637 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/molecule/ViewerBond.classbin1672 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/molecule/ViewerBonds.classbin775 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/molecule/ViewerMolecule.classbin7050 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/usage.txt11
-rw-r--r--java/joelib2/gui/render3D/util/CentralDisplayAdapter.classbin713 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/util/CentralLookup.classbin831 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/util/Java3DHelper.classbin702 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/util/MolViewerEvent.classbin805 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/util/MolViewerEventAdapter.classbin3350 -> 0 bytes
-rw-r--r--java/joelib2/gui/render3D/util/MolViewerEventListener.classbin252 -> 0 bytes
-rw-r--r--java/joelib2/gui/util/JEditorPaneAndPagePrinter.classbin1190 -> 0 bytes
-rw-r--r--java/joelib2/gui/util/JLog4JPanel$LogWriter.classbin743 -> 0 bytes
-rw-r--r--java/joelib2/gui/util/JLog4JPanel.classbin2488 -> 0 bytes
-rw-r--r--java/joelib2/gui/util/MolFileChooser.classbin2374 -> 0 bytes
-rw-r--r--java/joelib2/gui/util/MolFileFilter.classbin2851 -> 0 bytes
-rw-r--r--java/joelib2/gui/util/ToolTipInfo.classbin168 -> 0 bytes
-rw-r--r--java/joelib2/io/AbstractReaderWriterPipe.classbin5760 -> 0 bytes
-rw-r--r--java/joelib2/io/BasicIOType.classbin1375 -> 0 bytes
-rw-r--r--java/joelib2/io/BasicIOTypeHolder.classbin9360 -> 0 bytes
-rw-r--r--java/joelib2/io/BasicImageWriter.classbin2314 -> 0 bytes
-rw-r--r--java/joelib2/io/BasicMoleculeWriter.classbin3769 -> 0 bytes
-rw-r--r--java/joelib2/io/BasicReader.classbin3642 -> 0 bytes
-rw-r--r--java/joelib2/io/IOType.classbin299 -> 0 bytes
-rw-r--r--java/joelib2/io/IOTypeHolder.classbin382 -> 0 bytes
-rw-r--r--java/joelib2/io/ImageWriter.classbin788 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeCallback.classbin137 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeFileExport.classbin516 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeFileHelper.classbin4369 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeFileIO.classbin151 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeFileImport.classbin565 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeIOException.classbin278 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeReader.classbin340 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeReaderWriterPipe.classbin605 -> 0 bytes
-rw-r--r--java/joelib2/io/MoleculeWriter.classbin343 -> 0 bytes
-rw-r--r--java/joelib2/io/PropertyWriter.classbin247 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Amber.classbin3858 -> 0 bytes
-rw-r--r--java/joelib2/io/types/BMP.classbin773 -> 0 bytes
-rw-r--r--java/joelib2/io/types/ChemicalMarkupLanguage.classbin9715 -> 0 bytes
-rw-r--r--java/joelib2/io/types/ClearTextFormat.classbin9528 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Flat.classbin6098 -> 0 bytes
-rw-r--r--java/joelib2/io/types/GIF.classbin801 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Gaussian.classbin4427 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Ghemical.classbin2091 -> 0 bytes
-rw-r--r--java/joelib2/io/types/HIN.classbin6201 -> 0 bytes
-rw-r--r--java/joelib2/io/types/JCAMP.classbin4254 -> 0 bytes
-rw-r--r--java/joelib2/io/types/JPEG.classbin833 -> 0 bytes
-rw-r--r--java/joelib2/io/types/MDLSD.classbin17074 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Matlab.classbin7578 -> 0 bytes
-rw-r--r--java/joelib2/io/types/MolconnZ.classbin4229 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Mopac.classbin4304 -> 0 bytes
-rw-r--r--java/joelib2/io/types/PDB.classbin4708 -> 0 bytes
-rw-r--r--java/joelib2/io/types/PDF.classbin7121 -> 0 bytes
-rw-r--r--java/joelib2/io/types/PNG.classbin672 -> 0 bytes
-rw-r--r--java/joelib2/io/types/POVRay.classbin13283 -> 0 bytes
-rw-r--r--java/joelib2/io/types/PPM.classbin785 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Smiles.classbin6987 -> 0 bytes
-rw-r--r--java/joelib2/io/types/SybylMol2.classbin8002 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Tinker.classbin4219 -> 0 bytes
-rw-r--r--java/joelib2/io/types/Undefined.classbin1791 -> 0 bytes
-rw-r--r--java/joelib2/io/types/XYZ.classbin4687 -> 0 bytes
-rw-r--r--java/joelib2/io/types/ZIP.classbin4434 -> 0 bytes
-rw-r--r--java/joelib2/io/types/chemrss/RSSHandler.classbin333 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CDKConvention.classbin2674 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CDOAcceptedObjects.classbin536 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CDOInterface.classbin433 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLCoreModule.classbin23204 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLErrorHandler.classbin1389 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLHandler.classbin3679 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLIDCreator.classbin2398 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLMoleculeWriter.classbin164 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLMoleculeWriterBase.classbin11186 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLPropertyWriter.classbin8771 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLReactionModule.classbin2307 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLResolver.classbin2214 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLSequentialSAXReader.classbin2837 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLStack.classbin803 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLSymmetryWriter.classbin4132 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/CMLWriterProperties.classbin392 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/ConventionInterface.classbin136 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/ModuleInterface.classbin577 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/MoleculeArray.classbin5902 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/MoleculeAttributeArray.classbin5093 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/MoleculeFileCDO.classbin11310 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/MoleculeHuge.classbin3569 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/MoleculeLarge.classbin4281 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/ResultCMLProperties.classbin375 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/XMLHandler.classbin890 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/XMLSpecialCharacter.classbin842 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/data/cml1_0.dtd429
-rw-r--r--java/joelib2/io/types/cml/data/cml1_0_1.dtd485
-rw-r--r--java/joelib2/io/types/cml/elements/ArrayCML.classbin4129 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/elements/ElementCML.classbin248 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/elements/Elements.classbin1743 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/elements/MatrixCML.classbin3944 -> 0 bytes
-rw-r--r--java/joelib2/io/types/cml/elements/ScalarCML.classbin4362 -> 0 bytes
-rw-r--r--java/joelib2/jcamp/JCAMPData.classbin760 -> 0 bytes
-rw-r--r--java/joelib2/jcamp/JCAMPDataBlock.classbin1359 -> 0 bytes
-rw-r--r--java/joelib2/jcamp/JCAMPException.classbin212 -> 0 bytes
-rw-r--r--java/joelib2/jcamp/JCAMPParser.classbin13464 -> 0 bytes
-rw-r--r--java/joelib2/jcamp/LabelData.classbin526 -> 0 bytes
-rw-r--r--java/joelib2/math/BasicInternalCoordinate.classbin1212 -> 0 bytes
-rw-r--r--java/joelib2/math/BasicMatrix3D.classbin4849 -> 0 bytes
-rw-r--r--java/joelib2/math/BasicRadAngle.classbin750 -> 0 bytes
-rw-r--r--java/joelib2/math/BasicVector2D.classbin397 -> 0 bytes
-rw-r--r--java/joelib2/math/BasicVector3D.classbin8109 -> 0 bytes
-rw-r--r--java/joelib2/math/CoordinateTransformation.classbin7421 -> 0 bytes
-rw-r--r--java/joelib2/math/CrystalGeometryTools.classbin1585 -> 0 bytes
-rw-r--r--java/joelib2/math/InternalCoordinate.classbin391 -> 0 bytes
-rw-r--r--java/joelib2/math/InternalCoordinates.classbin4304 -> 0 bytes
-rw-r--r--java/joelib2/math/MathHelper.classbin2346 -> 0 bytes
-rw-r--r--java/joelib2/math/Matrix3D.classbin775 -> 0 bytes
-rw-r--r--java/joelib2/math/RadAngle.classbin267 -> 0 bytes
-rw-r--r--java/joelib2/math/SquareRootLookup.classbin724 -> 0 bytes
-rw-r--r--java/joelib2/math/Vector2D.classbin154 -> 0 bytes
-rw-r--r--java/joelib2/math/Vector3D.classbin1462 -> 0 bytes
-rw-r--r--java/joelib2/math/distance/AtomDistanceHelper.classbin1637 -> 0 bytes
-rw-r--r--java/joelib2/math/similarity/BasicFeatureMetrics.classbin7005 -> 0 bytes
-rw-r--r--java/joelib2/math/similarity/DistanceMetric.classbin154 -> 0 bytes
-rw-r--r--java/joelib2/math/similarity/DistanceMetricHelper.classbin1069 -> 0 bytes
-rw-r--r--java/joelib2/math/similarity/FeatureMetrics.classbin435 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/PointGroup.classbin485 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/PointGroups.classbin3726 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/SymAtom.classbin183 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/SymAxesComparator.classbin700 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/SymCoordinates.classbin242 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/SymStatistic.classbin498 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/Symmetry.classbin32401 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/SymmetryElement.classbin1327 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/SymmetryException.classbin287 -> 0 bytes
-rw-r--r--java/joelib2/math/symmetry/TransformationAtom.classbin1663 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AbstractAtom.classbin616 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AbstractBond.classbin212 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AbstractConformerAtom.classbin243 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AbstractConformerMolecule.classbin216 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AbstractMolecule.classbin923 -> 0 bytes
-rw-r--r--java/joelib2/molecule/Atom.classbin2257 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AtomHelper.classbin11153 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AtomTree.classbin901 -> 0 bytes
-rw-r--r--java/joelib2/molecule/AtomZPosComparator.classbin728 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BasicBond.classbin5418 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BasicConformerAtom.classbin10261 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BasicConformerMolecule.classbin28669 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BasicDataHolder.classbin3958 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BasicElement.classbin2702 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BasicMoleculeVector.classbin3656 -> 0 bytes
-rw-r--r--java/joelib2/molecule/Bond.classbin1099 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BondComparator.classbin657 -> 0 bytes
-rw-r--r--java/joelib2/molecule/BondHelper.classbin3502 -> 0 bytes
-rw-r--r--java/joelib2/molecule/ChiralityHelper.classbin2910 -> 0 bytes
-rw-r--r--java/joelib2/molecule/ConformerAtom.classbin264 -> 0 bytes
-rw-r--r--java/joelib2/molecule/ConformerMolecule.classbin1039 -> 0 bytes
-rw-r--r--java/joelib2/molecule/ConnectionHelper.classbin3030 -> 0 bytes
-rw-r--r--java/joelib2/molecule/DataHolder.classbin475 -> 0 bytes
-rw-r--r--java/joelib2/molecule/Edge.classbin527 -> 0 bytes
-rw-r--r--java/joelib2/molecule/Graph.classbin74 -> 0 bytes
-rw-r--r--java/joelib2/molecule/IsomerismHelper.classbin3910 -> 0 bytes
-rw-r--r--java/joelib2/molecule/KekuleHelper.classbin11580 -> 0 bytes
-rw-r--r--java/joelib2/molecule/Molecule.classbin4549 -> 0 bytes
-rw-r--r--java/joelib2/molecule/MoleculeHelper.classbin6832 -> 0 bytes
-rw-r--r--java/joelib2/molecule/MoleculeVector.classbin664 -> 0 bytes
-rw-r--r--java/joelib2/molecule/Node.classbin618 -> 0 bytes
-rw-r--r--java/joelib2/molecule/ProtonationHelper.classbin8436 -> 0 bytes
-rw-r--r--java/joelib2/molecule/charge/GasteigerMarsili.classbin5795 -> 0 bytes
-rw-r--r--java/joelib2/molecule/charge/GasteigerMarsiliState.classbin1091 -> 0 bytes
-rw-r--r--java/joelib2/molecule/fragmentation/ContiguousFragments.classbin4601 -> 0 bytes
-rw-r--r--java/joelib2/molecule/fragmentation/Fragmentation.classbin352 -> 0 bytes
-rw-r--r--java/joelib2/molecule/fragmentation/SMARTSFragmentation.classbin2934 -> 0 bytes
-rw-r--r--java/joelib2/molecule/generation/MolGenerationHelper.classbin3679 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/AtomAtomProperties.classbin456 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/AtomProperties.classbin485 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/AtomPropertyColoring.classbin345 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/AtomPropertyHelper.classbin3479 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicAtomPropertyColoring.classbin2921 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicExternalBond.classbin1032 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicExternalBondData.classbin965 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicPairData.classbin2062 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicPairDataCML.classbin1855 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicPose.classbin936 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicRGroupData.classbin1100 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicResidue.classbin4107 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BasicVirtualBond.classbin798 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BondProperties.classbin423 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/BondPropertyHelper.classbin2992 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/ExternalBond.classbin324 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/ExternalBondData.classbin162 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/PairData.classbin485 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/PairDataCML.classbin650 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/Pose.classbin412 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/RGroupData.classbin361 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/Residue.classbin979 -> 0 bytes
-rw-r--r--java/joelib2/molecule/types/VirtualBond.classbin265 -> 0 bytes
-rw-r--r--java/joelib2/process/BasicProcess.classbin1540 -> 0 bytes
-rw-r--r--java/joelib2/process/MoleculeProcess.classbin396 -> 0 bytes
-rw-r--r--java/joelib2/process/MoleculeProcessException.classbin288 -> 0 bytes
-rw-r--r--java/joelib2/process/ProcessFactory.classbin3250 -> 0 bytes
-rw-r--r--java/joelib2/process/ProcessInfo.classbin282 -> 0 bytes
-rw-r--r--java/joelib2/process/ProcessPipe.classbin2592 -> 0 bytes
-rw-r--r--java/joelib2/process/ProcessPipeEntry.classbin623 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/ANDFilter.classbin1386 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/DescriptorFilter.classbin2279 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/Filter.classbin260 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/FilterException.classbin222 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/FilterFactory.classbin3088 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/FilterInfo.classbin224 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/HasAllDataFilter.classbin1776 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/HasDataFilter.classbin1348 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/NOTFilter.classbin1299 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/NativeValueFilter.classbin3554 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/ORFilter.classbin1384 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/RuleOf5Filter.classbin2283 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/SMARTSFilter.classbin3489 -> 0 bytes
-rw-r--r--java/joelib2/process/filter/SelectionFilter.classbin499 -> 0 bytes
-rw-r--r--java/joelib2/process/types/AtomPropertyMatrix.classbin4321 -> 0 bytes
-rw-r--r--java/joelib2/process/types/CreateFileName.classbin2343 -> 0 bytes
-rw-r--r--java/joelib2/process/types/DescriptorBinning.classbin9004 -> 0 bytes
-rw-r--r--java/joelib2/process/types/DescriptorStatistic.classbin7803 -> 0 bytes
-rw-r--r--java/joelib2/process/types/DescriptorVarianceNorm.classbin3298 -> 0 bytes
-rw-r--r--java/joelib2/process/types/DistanceCalculation.classbin2502 -> 0 bytes
-rw-r--r--java/joelib2/process/types/FeatureSelectionWriter.classbin5956 -> 0 bytes
-rw-r--r--java/joelib2/process/types/MoleculeFileCreation.classbin2889 -> 0 bytes
-rw-r--r--java/joelib2/process/types/MoleculeFileDeletion.classbin1998 -> 0 bytes
-rw-r--r--java/joelib2/ring/BasicRing.classbin4385 -> 0 bytes
-rw-r--r--java/joelib2/ring/Ring.classbin792 -> 0 bytes
-rw-r--r--java/joelib2/ring/RingDetector.classbin3384 -> 0 bytes
-rw-r--r--java/joelib2/ring/RingFinderSSSR.classbin6340 -> 0 bytes
-rw-r--r--java/joelib2/ring/RingReducer.classbin5140 -> 0 bytes
-rw-r--r--java/joelib2/ring/RingSizeComparator.classbin654 -> 0 bytes
-rw-r--r--java/joelib2/ring/Rings.classbin2769 -> 0 bytes
-rw-r--r--java/joelib2/rotor/BasicRotorIncrement.classbin496 -> 0 bytes
-rw-r--r--java/joelib2/rotor/BasicRotorRule.classbin1139 -> 0 bytes
-rw-r--r--java/joelib2/rotor/RotorHelper.classbin3051 -> 0 bytes
-rw-r--r--java/joelib2/rotor/RotorIncrement.classbin186 -> 0 bytes
-rw-r--r--java/joelib2/rotor/RotorRule.classbin338 -> 0 bytes
-rw-r--r--java/joelib2/smarts/BasicQueryAtomSpecification.classbin1066 -> 0 bytes
-rw-r--r--java/joelib2/smarts/BasicQueryBondSpecification.classbin1016 -> 0 bytes
-rw-r--r--java/joelib2/smarts/BasicQueryPattern.classbin5763 -> 0 bytes
-rw-r--r--java/joelib2/smarts/BasicSMARTSPatternMatcher.classbin6538 -> 0 bytes
-rw-r--r--java/joelib2/smarts/ParserState.classbin413 -> 0 bytes
-rw-r--r--java/joelib2/smarts/ProgrammableAtomTyper.classbin6002 -> 0 bytes
-rw-r--r--java/joelib2/smarts/QueryAtomSpecification.classbin387 -> 0 bytes
-rw-r--r--java/joelib2/smarts/QueryBondSpecification.classbin395 -> 0 bytes
-rw-r--r--java/joelib2/smarts/QueryCache.classbin383 -> 0 bytes
-rw-r--r--java/joelib2/smarts/QueryPattern.classbin1078 -> 0 bytes
-rw-r--r--java/joelib2/smarts/QueryPatternMatcher.classbin895 -> 0 bytes
-rw-r--r--java/joelib2/smarts/SMARTSMatcher.classbin3345 -> 0 bytes
-rw-r--r--java/joelib2/smarts/SMARTSParser.classbin26223 -> 0 bytes
-rw-r--r--java/joelib2/smarts/SMARTSPatternMatcher.classbin274 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/BasicQueryAtom.classbin10437 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/BasicQueryAtomBinary.classbin707 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/BasicQueryAtomMono.classbin592 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/BasicQueryAtomPattern.classbin595 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/BasicQueryAtomValue.classbin609 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/QueryAtom.classbin1057 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/QueryAtomBinary.classbin246 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/QueryAtomMono.classbin206 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/QueryAtomPattern.classbin207 -> 0 bytes
-rw-r--r--java/joelib2/smarts/atomexpr/QueryAtomValue.classbin179 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/BasicQueryBond.classbin4998 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/BasicQueryBondBinary.classbin707 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/BasicQueryBondMono.classbin592 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/BasicQueryBondValue.classbin599 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/QueryBond.classbin1465 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/QueryBondBinary.classbin246 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/QueryBondMono.classbin206 -> 0 bytes
-rw-r--r--java/joelib2/smarts/bondexpr/QueryBondValue.classbin179 -> 0 bytes
-rw-r--r--java/joelib2/smarts/test/SMARTSEvaluation.classbin7761 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/BasicSMARTSElement.classbin855 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/BasicSMARTSPatternDoubles.classbin619 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/BasicSMARTSPatternInt.classbin1149 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/BasicSMARTSPatternIntInt.classbin1529 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/BasicSMARTSPatternString.classbin691 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/BasicSMARTSValue.classbin574 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/SMARTSElement.classbin325 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/SMARTSPatternDoubles.classbin190 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/SMARTSPatternInt.classbin164 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/SMARTSPatternIntInt.classbin165 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/SMARTSPatternString.classbin170 -> 0 bytes
-rw-r--r--java/joelib2/smarts/types/SMARTSValue.classbin219 -> 0 bytes
-rw-r--r--java/joelib2/smiles/SMILESClosureBond.classbin428 -> 0 bytes
-rw-r--r--java/joelib2/smiles/SMILESGenerator.classbin10858 -> 0 bytes
-rw-r--r--java/joelib2/smiles/SMILESNode.classbin1333 -> 0 bytes
-rw-r--r--java/joelib2/smiles/SMILESParser.classbin12680 -> 0 bytes
-rw-r--r--java/joelib2/sort/ArraySizeComparator.classbin670 -> 0 bytes
-rw-r--r--java/joelib2/sort/DoubleArraySorter.classbin105 -> 0 bytes
-rw-r--r--java/joelib2/sort/InsertSort.classbin1671 -> 0 bytes
-rw-r--r--java/joelib2/sort/IntArraySorter.classbin102 -> 0 bytes
-rw-r--r--java/joelib2/sort/LongArraySorter.classbin103 -> 0 bytes
-rw-r--r--java/joelib2/sort/QuickInsertSort.classbin4436 -> 0 bytes
-rw-r--r--java/joelib2/sort/RotorComparator.classbin673 -> 0 bytes
-rw-r--r--java/joelib2/sort/Sorter.classbin1030 -> 0 bytes
-rw-r--r--java/joelib2/sort/VectorSizeComparator.classbin659 -> 0 bytes
-rw-r--r--java/joelib2/sort/XYDoubleArray.classbin906 -> 0 bytes
-rw-r--r--java/joelib2/sort/XYDoubleArraySorter.classbin150 -> 0 bytes
-rw-r--r--java/joelib2/sort/XYIntArray.classbin836 -> 0 bytes
-rw-r--r--java/joelib2/sort/XYIntArraySorter.classbin144 -> 0 bytes
-rw-r--r--java/joelib2/util/ArrayHelper.classbin985 -> 0 bytes
-rw-r--r--java/joelib2/util/BasicArrayHelper.classbin7941 -> 0 bytes
-rw-r--r--java/joelib2/util/BasicBitVector.classbin4666 -> 0 bytes
-rw-r--r--java/joelib2/util/BasicLineArrayHelper.classbin5854 -> 0 bytes
-rw-r--r--java/joelib2/util/BasicLineMatrixHelper.classbin2777 -> 0 bytes
-rw-r--r--java/joelib2/util/BasicMatrixHelper.classbin7948 -> 0 bytes
-rw-r--r--java/joelib2/util/BasicMoleculeCacheHolder.classbin1684 -> 0 bytes
-rw-r--r--java/joelib2/util/BasicProperty.classbin1398 -> 0 bytes
-rw-r--r--java/joelib2/util/BitSetInterface.classbin668 -> 0 bytes
-rw-r--r--java/joelib2/util/BitVector.classbin1136 -> 0 bytes
-rw-r--r--java/joelib2/util/HelperMethods.classbin11584 -> 0 bytes
-rw-r--r--java/joelib2/util/LineArrayHelper.classbin80 -> 0 bytes
-rw-r--r--java/joelib2/util/LineMatrixHelper.classbin81 -> 0 bytes
-rw-r--r--java/joelib2/util/MatrixHelper.classbin1022 -> 0 bytes
-rw-r--r--java/joelib2/util/MoleculeCacheHolder.classbin291 -> 0 bytes
-rw-r--r--java/joelib2/util/Property.classbin514 -> 0 bytes
-rw-r--r--java/joelib2/util/PropertyAcceptor.classbin144 -> 0 bytes
-rw-r--r--java/joelib2/util/PropertyException.classbin214 -> 0 bytes
-rw-r--r--java/joelib2/util/PropertyHelper.classbin1998 -> 0 bytes
-rw-r--r--java/joelib2/util/RandomNumber.classbin498 -> 0 bytes
-rw-r--r--java/joelib2/util/database/AbstractDatabase.classbin4809 -> 0 bytes
-rw-r--r--java/joelib2/util/database/BasicJOELibDatabase.classbin6172 -> 0 bytes
-rw-r--r--java/joelib2/util/database/DatabaseInterface.classbin454 -> 0 bytes
-rw-r--r--java/joelib2/util/database/SimpleJOELibDatabase.classbin6223 -> 0 bytes
-rw-r--r--java/joelib2/util/ghemical/GhemicalException.classbin223 -> 0 bytes
-rw-r--r--java/joelib2/util/ghemical/GhemicalInterface.classbin4920 -> 0 bytes
-rw-r--r--java/joelib2/util/ghemical/TestInterface.classbin4419 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/AtomIterator.classbin175 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicAtomIterator.classbin627 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicBondIterator.classbin376 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicConformerIterator.classbin354 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicEdgeIterator.classbin376 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicListIterator.classbin1486 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicNativeValueIterator.classbin1859 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicNbrAtomIterator.classbin867 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicNbrNodeIterator.classbin867 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicPairDataIterator.classbin1014 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicResidueIterator.classbin413 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicRingIterator.classbin368 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicRotamerIterator.classbin348 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BasicRotorIterator.classbin342 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/BondIterator.classbin175 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/ConformerIterator.classbin164 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/EdgeIterator.classbin175 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/IteratorException.classbin287 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/ListIterator.classbin388 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/NativeValueIterator.classbin354 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/NbrAtomIterator.classbin285 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/NbrNodeIterator.classbin285 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/PairDataIterator.classbin241 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/ResidueIterator.classbin195 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/RingIterator.classbin171 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/RotamerIterator.classbin160 -> 0 bytes
-rw-r--r--java/joelib2/util/iterator/RotorIterator.classbin156 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomArray.classbin177 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomArrayInt.classbin154 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomBoolean.classbin159 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomDouble.classbin157 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomHCount.classbin358 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomInt.classbin151 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomIntInt.classbin152 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomString.classbin157 -> 0 bytes
-rw-r--r--java/joelib2/util/types/AtomWrapper.classbin175 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicAtomArrayInt.classbin490 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicAtomBoolean.classbin530 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicAtomDouble.classbin1098 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicAtomInt.classbin511 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicAtomIntInt.classbin933 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicAtomWrapper.classbin507 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicBondInt.classbin519 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicBondWrapper.classbin507 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicDouble.classbin912 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicDoubleInt.classbin826 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicFactoryInfo.classbin1111 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicInt.classbin753 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicIntInt.classbin979 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicIntIntInt.classbin1172 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicStackType.classbin629 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicStringInt.classbin1089 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicStringObject.classbin698 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicStringPattern.classbin731 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BasicStringString.classbin1268 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BondBoolean.classbin159 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BondDouble.classbin157 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BondInt.classbin151 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BondString.classbin157 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BondWrapper.classbin175 -> 0 bytes
-rw-r--r--java/joelib2/util/types/BooleanValue.classbin147 -> 0 bytes
-rw-r--r--java/joelib2/util/types/DoubleDouble.classbin632 -> 0 bytes
-rw-r--r--java/joelib2/util/types/DoubleInt.classbin153 -> 0 bytes
-rw-r--r--java/joelib2/util/types/DoubleType.classbin202 -> 0 bytes
-rw-r--r--java/joelib2/util/types/DoubleValue.classbin253 -> 0 bytes
-rw-r--r--java/joelib2/util/types/FactoryInfo.classbin298 -> 0 bytes
-rw-r--r--java/joelib2/util/types/IntInt.classbin284 -> 0 bytes
-rw-r--r--java/joelib2/util/types/IntIntInt.classbin305 -> 0 bytes
-rw-r--r--java/joelib2/util/types/IntValue.classbin238 -> 0 bytes
-rw-r--r--java/joelib2/util/types/StackType.classbin209 -> 0 bytes
-rw-r--r--java/joelib2/util/types/StringDouble.classbin159 -> 0 bytes
-rw-r--r--java/joelib2/util/types/StringInt.classbin153 -> 0 bytes
-rw-r--r--java/joelib2/util/types/StringObject.classbin257 -> 0 bytes
-rw-r--r--java/joelib2/util/types/StringPattern.classbin274 -> 0 bytes
-rw-r--r--java/joelib2/util/types/StringString.classbin319 -> 0 bytes
-rw-r--r--java/joelib2/util/types/StringValue.classbin264 -> 0 bytes
-rw-r--r--java/jtt/docbook/DocBookArticles.classbin3836 -> 0 bytes
-rw-r--r--java/jtt/docbook/DocBookEquations.classbin6052 -> 0 bytes
-rw-r--r--java/jtt/docbook/DocBookMolecules.classbin6460 -> 0 bytes
-rw-r--r--java/jtt/docbook/Jade.classbin2021 -> 0 bytes
-rw-r--r--java/jtt/latex/bibtex/Bibitem.classbin9802 -> 0 bytes
-rw-r--r--java/jtt/latex/bibtex/BibitemHolder.classbin3168 -> 0 bytes
-rw-r--r--java/jtt/util/Executable.classbin2620 -> 0 bytes
-rw-r--r--java/junit-3.8.1.jarbin121070 -> 0 bytes
-rw-r--r--java/linux/title2databin14514 -> 0 bytes
-rw-r--r--java/linux/title2data.cpp79
-rw-r--r--java/log4j.jarbin350525 -> 0 bytes
-rw-r--r--java/log4j.properties104
-rw-r--r--java/mm.mysql-2.0.14-bin.jarbin125901 -> 0 bytes
-rw-r--r--java/optional.jarbin654735 -> 0 bytes
-rw-r--r--java/resources/CML2SDF.sdf58
-rw-r--r--java/resources/aspirin2D.mol31
-rw-r--r--java/resources/aspirin2D.numeric.mol56381
-rw-r--r--java/resources/aspirin3D.mol47
-rw-r--r--java/resources/cis_butene.mol12
-rw-r--r--java/resources/contigous.mol150
-rw-r--r--java/resources/hexamethylbenzen.mol29
-rw-r--r--java/resources/logP.mr.txt1
-rw-r--r--java/resources/multiple.mol296
-rw-r--r--java/resources/patty.txt4
-rw-r--r--java/resources/psa.txt20
-rw-r--r--java/resources/renumbered.sdf120
-rw-r--r--java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol46
-rw-r--r--java/resources/smartsEvaluation/2H-chromen-2-one.mol28
-rw-r--r--java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol23
-rw-r--r--java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol23
-rw-r--r--java/resources/smartsEvaluation/4-chlorpyrimidin.mol19
-rw-r--r--java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol25
-rw-r--r--java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol49
-rw-r--r--java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol41
-rw-r--r--java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol23
-rw-r--r--java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol59
-rw-r--r--java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol41
-rw-r--r--java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol39
-rw-r--r--java/resources/smartsEvaluation/TEST_1.mol31
-rw-r--r--java/resources/smartsEvaluation/TEST_1_H.mol40
-rw-r--r--java/resources/smartsEvaluation/TEST_2.mol36
-rw-r--r--java/resources/smartsEvaluation/TEST_3.mol41
-rw-r--r--java/resources/smartsEvaluation/ab_unsat_carbonyl.mol16
-rw-r--r--java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol32
-rw-r--r--java/resources/smartsEvaluation/actinides.mol53
-rw-r--r--java/resources/smartsEvaluation/alkali_elements.mol17
-rw-r--r--java/resources/smartsEvaluation/boron_group.mol15
-rw-r--r--java/resources/smartsEvaluation/butan.mol12
-rw-r--r--java/resources/smartsEvaluation/butene.mol12
-rw-r--r--java/resources/smartsEvaluation/cis_butene.mol12
-rw-r--r--java/resources/smartsEvaluation/di_halogen_ethyl.mol42
-rw-r--r--java/resources/smartsEvaluation/earth_alkanline.mol12
-rw-r--r--java/resources/smartsEvaluation/ethan.mol8
-rw-r--r--java/resources/smartsEvaluation/evaluation.txt130
-rw-r--r--java/resources/smartsEvaluation/he_group.mol11
-rw-r--r--java/resources/smartsEvaluation/hydroxylamin.mol12
-rw-r--r--java/resources/smartsEvaluation/hydroxylamin_H.mol27
-rw-r--r--java/resources/smartsEvaluation/knockout65.mol29
-rw-r--r--java/resources/smartsEvaluation/lanthanides.mol48
-rw-r--r--java/resources/smartsEvaluation/lanthanides2.mol22
-rw-r--r--java/resources/smartsEvaluation/peroxide.mol10
-rw-r--r--java/resources/smartsEvaluation/phenol.mol19
-rw-r--r--java/resources/smartsEvaluation/propan.mol10
-rw-r--r--java/resources/smartsEvaluation/pyrene-4,5-diol.mol44
-rw-r--r--java/resources/smartsEvaluation/pyridine.mol17
-rw-r--r--java/resources/smartsEvaluation/pyrimidin_derivat.mol78
-rw-r--r--java/resources/smartsEvaluation/recap.mol155
-rw-r--r--java/resources/smartsEvaluation/trans_butene.mol12
-rw-r--r--java/resources/smartsEvaluation/water.mol10
-rw-r--r--java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol35
-rw-r--r--java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol38
-rw-r--r--java/resources/test.mol66
-rw-r--r--java/resources/test2.mol46
-rw-r--r--java/resources/test3.mol66
-rw-r--r--java/resources/trans_butene.mol12
-rw-r--r--java/sgt.jarbin827708 -> 0 bytes
-rw-r--r--java/vecmath.jarbin325572 -> 0 bytes
-rw-r--r--java/weka.jarbin2324032 -> 0 bytes
-rw-r--r--java/windows/title2data.cpp82
-rw-r--r--java/wsi/ra/database/DatabaseConnection.classbin3196 -> 0 bytes
-rw-r--r--java/wsi/ra/image/BMPFile.classbin2822 -> 0 bytes
-rw-r--r--java/wsi/ra/io/BasicBatchFileUtilities.classbin2098 -> 0 bytes
-rw-r--r--java/wsi/ra/io/BasicBatchScriptReplacer.classbin3148 -> 0 bytes
-rw-r--r--java/wsi/ra/io/BasicRegExpFilenameFilter.classbin1029 -> 0 bytes
-rw-r--r--java/wsi/ra/io/BatchFileUtilities.classbin366 -> 0 bytes
-rw-r--r--java/wsi/ra/io/BatchScriptReplacer.classbin369 -> 0 bytes
-rw-r--r--java/wsi/ra/io/RegExpFilenameFilter.classbin188 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/Author.classbin2903 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/CVSVersion.classbin2938 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/Cite.classbin13051 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/License.classbin2516 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/ListTag$ListType.classbin1158 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/ListTag.classbin5476 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/TagPrefs.classbin1230 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/ToDo.classbin522 -> 0 bytes
-rw-r--r--java/wsi/ra/taglets/WikipediaEN.classbin1666 -> 0 bytes
-rw-r--r--java/wsi/ra/text/DecimalFormatHelper.classbin2812 -> 0 bytes
-rw-r--r--java/wsi/ra/text/DecimalFormatter.classbin121 -> 0 bytes
-rw-r--r--java/wsi/ra/text/DocBookEquations.classbin1957 -> 0 bytes
-rw-r--r--java/wsi/ra/text/UnicodeHelper.classbin1799 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/ArrayBinning.classbin3474 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/ArrayBinningInterface.classbin443 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/ArrayStatistic.classbin3759 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/ArrayStatisticInterface.classbin472 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/BasicPropertyHolder.classbin8141 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/BasicResourceLoader.classbin4082 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/Deque.classbin2299 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/DequeInterface.classbin633 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/DequeIterator.classbin671 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/DequeIteratorInterface.classbin171 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/DequeNode.classbin898 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/DequeNodeInterface.classbin82 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/HashedDoubleArray.classbin3415 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/HashedIntArray.classbin2883 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/PropertyHolder.classbin754 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/ResourceLoaderInterface.classbin151 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/SortedHashedIntArray.classbin2376 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/SortedVector.classbin2996 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/SortedVectorInterface.classbin935 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/StatisticUtils.classbin3026 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/Statistics.classbin8435 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/StopWatch.classbin942 -> 0 bytes
-rw-r--r--java/wsi/ra/tool/StopWatchInterface.classbin224 -> 0 bytes
-rw-r--r--java/xerces.jarbin933730 -> 0 bytes
1211 files changed, 0 insertions, 76954 deletions
diff --git a/application.rb b/application.rb
index e75c96c..7c76b15 100644
--- a/application.rb
+++ b/application.rb
@@ -366,54 +366,6 @@ post '/:id' do
end
-# Create PC descriptors
-#
-# @param [String] pc_type
-# @return [text/uri-list] Task ID
-get '/:id/pcdesc' do
-algorithm = OpenTox::Algorithm::Generic.new(url_for('/dataset/id/pcdesc',:full))
- algorithm.metadata = {
- DC.title => 'Physico-chemical (PC) descriptor calculation',
- DC.creator => "andreas@maunz.de, vorgrimmlerdavid@gmx.de",
- RDF.type => [OT.Algorithm,OTA.PatternMiningSupervised],
- OT.parameters => [
- { DC.description => "Dataset URI", OT.paramScope => "mandatory", DC.title => "dataset_uri" },
- { DC.description => "PC type", OT.paramScope => "mandatory", DC.title => "pc_type" },
- ]
- }
- case request.env['HTTP_ACCEPT']
- when /text\/html/
- content_type "text/html"
- OpenTox.text_to_html algorithm.to_yaml
- when /application\/x-yaml/
- content_type "application/x-yaml"
- algorithm.to_yaml
- else
- response['Content-Type'] = 'application/rdf+xml'
- algorithm.to_rdfxml
- end
-end
-
-
-
-post '/:id/pcdesc' do
- response['Content-Type'] = 'text/uri-list'
- raise "No PC type given" unless params["pc_type"]
-
- task = OpenTox::Task.create("PC descriptor calculation for dataset ", @uri) do |task|
- types = params[:pc_type].split(",")
- if types.include?("joelib")
- Rjb.load(nil,["-Xmx64m"])
- s = Rjb::import('JoelibFc')
- end
- OpenTox::Algorithm.pc_descriptors( { :dataset_uri => @uri, :pc_type => params[:pc_type], :rjb => s, :task => task } )
- end
- raise OpenTox::ServiceUnavailableError.newtask.uri+"\n" if task.status == "Cancelled"
- halt 202,task.uri.to_s+"\n"
-end
-
-
-
# Deletes datasets that have been created by a crossvalidatoin that does not exist anymore
# (This can happen if a crossvalidation fails unexpectedly)
delete '/cleanup' do
diff --git a/java/Acme/IntHashtable.class b/java/Acme/IntHashtable.class
deleted file mode 100644
index d589d5e..0000000
--- a/java/Acme/IntHashtable.class
+++ /dev/null
Binary files differ
diff --git a/java/Acme/IntHashtableEntry.class b/java/Acme/IntHashtableEntry.class
deleted file mode 100644
index 68e61d2..0000000
--- a/java/Acme/IntHashtableEntry.class
+++ /dev/null
Binary files differ
diff --git a/java/Acme/IntHashtableEnumerator.class b/java/Acme/IntHashtableEnumerator.class
deleted file mode 100644
index 094c480..0000000
--- a/java/Acme/IntHashtableEnumerator.class
+++ /dev/null
Binary files differ
diff --git a/java/Acme/JPM/Encoders/GifEncoder.class b/java/Acme/JPM/Encoders/GifEncoder.class
deleted file mode 100644
index 333716a..0000000
--- a/java/Acme/JPM/Encoders/GifEncoder.class
+++ /dev/null
Binary files differ
diff --git a/java/Acme/JPM/Encoders/GifEncoderHashitem.class b/java/Acme/JPM/Encoders/GifEncoderHashitem.class
deleted file mode 100644
index 98abe62..0000000
--- a/java/Acme/JPM/Encoders/GifEncoderHashitem.class
+++ /dev/null
Binary files differ
diff --git a/java/Acme/JPM/Encoders/GrayJPEG.class b/java/Acme/JPM/Encoders/GrayJPEG.class
deleted file mode 100644
index 218329b..0000000
--- a/java/Acme/JPM/Encoders/GrayJPEG.class
+++ /dev/null
Binary files differ
diff --git a/java/Acme/JPM/Encoders/ImageEncoder.class b/java/Acme/JPM/Encoders/ImageEncoder.class
deleted file mode 100644
index 6a987ea..0000000
--- a/java/Acme/JPM/Encoders/ImageEncoder.class
+++ /dev/null
Binary files differ
diff --git a/java/Acme/JPM/Encoders/PpmEncoder.class b/java/Acme/JPM/Encoders/PpmEncoder.class
deleted file mode 100644
index ec98b4d..0000000
--- a/java/Acme/JPM/Encoders/PpmEncoder.class
+++ /dev/null
Binary files differ
diff --git a/java/Jmol.jar b/java/Jmol.jar
deleted file mode 100644
index 2c7e5aa..0000000
--- a/java/Jmol.jar
+++ /dev/null
Binary files differ
diff --git a/java/JoelibFc.class b/java/JoelibFc.class
deleted file mode 100644
index 5e68988..0000000
--- a/java/JoelibFc.class
+++ /dev/null
Binary files differ
diff --git a/java/ant.jar b/java/ant.jar
deleted file mode 100644
index 3a67607..0000000
--- a/java/ant.jar
+++ /dev/null
Binary files differ
diff --git a/java/bin2hex.pl b/java/bin2hex.pl
deleted file mode 100644
index f419c3e..0000000
--- a/java/bin2hex.pl
+++ /dev/null
@@ -1,35 +0,0 @@
-o = lo0; //Zeiger auf die Elemente unterhalb des partitionElement
- int hi = hi0; //Zeiger auf die Elemente oberhalb des partitionElement
- double pElem; //partitionElement. It divide the data array in two parts.
- int noRecPar = 20; //Ist der zu sortierende Teilbereich kleiner als (hier:20) x Elemente, so ueberspringe
- //die Rekursion. Am Ende aller (mit QuickSort) vorsortierten Elemente wird nun
- //InsertSoert angewendet. Man koennte auch die einzelnen Teilbereiche mit InsertSort
- //sortieren, jedoch ist die Anwendung auf das gesamte vorsortierte Array effektiver.
-
- if ( (hi0 - lo0) >= noRecPar)
- {
-
- //nimmt einfach das mittlere Element als teilendes Element.
- pElem = xy.x[ ( lo0 + hi0 ) / 2 ];
-
- //wiederholt die Schleife bis sich die Zeiger schneiden.
- while( lo <= hi )
- {
- //suche das erste Element, das groeSer oder gleich dem teilenden Element (partitionElement)
- //ist, beginnend mit dem kleinsten Index (Zeiger).
- while( ( lo < hi0 ) && ( xy.x[lo] < pElem )) ++lo;
-
- //suche das erste Element, das kleiner oder gleich dem teilenden Element (partitionElement)
- //ist, beginnend mit dem groeStem Index (Zeiger).
- while( ( hi > lo0 ) && ( xy.x[hi] > pElem )) --hi;
-
- // vertausche die gefundenen Werte, wenn die Zeiger noch nicht vertauscht sind.
- if( lo <= hi )
- {
- xy.swap(lo, hi);
- ++lo;
- --hi;
- }
- }
-
- //Wenn \ No newline at end of file
diff --git a/java/cformat/PrintfFormat$DecDouble.class b/java/cformat/PrintfFormat$DecDouble.class
deleted file mode 100644
index 1b80656..0000000
--- a/java/cformat/PrintfFormat$DecDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/PrintfFormat$OutBuffer.class b/java/cformat/PrintfFormat$OutBuffer.class
deleted file mode 100644
index 0f25b29..0000000
--- a/java/cformat/PrintfFormat$OutBuffer.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/PrintfFormat.class b/java/cformat/PrintfFormat.class
deleted file mode 100644
index 3b05ba1..0000000
--- a/java/cformat/PrintfFormat.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/PrintfFormatTest$TestException.class b/java/cformat/PrintfFormatTest$TestException.class
deleted file mode 100644
index 93b3194..0000000
--- a/java/cformat/PrintfFormatTest$TestException.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/PrintfFormatTest.class b/java/cformat/PrintfFormatTest.class
deleted file mode 100644
index 6ea2158..0000000
--- a/java/cformat/PrintfFormatTest.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/PrintfStream.class b/java/cformat/PrintfStream.class
deleted file mode 100644
index b2253a2..0000000
--- a/java/cformat/PrintfStream.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/PrintfWriter.class b/java/cformat/PrintfWriter.class
deleted file mode 100644
index 655110a..0000000
--- a/java/cformat/PrintfWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/ScanfFormat$Cmatch.class b/java/cformat/ScanfFormat$Cmatch.class
deleted file mode 100644
index ec11d0d..0000000
--- a/java/cformat/ScanfFormat$Cmatch.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/ScanfFormat.class b/java/cformat/ScanfFormat.class
deleted file mode 100644
index 2b15ef5..0000000
--- a/java/cformat/ScanfFormat.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/ScanfFormatTest.class b/java/cformat/ScanfFormatTest.class
deleted file mode 100644
index bea49e6..0000000
--- a/java/cformat/ScanfFormatTest.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/ScanfMatchException.class b/java/cformat/ScanfMatchException.class
deleted file mode 100644
index 4226d27..0000000
--- a/java/cformat/ScanfMatchException.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/ScanfReader.class b/java/cformat/ScanfReader.class
deleted file mode 100644
index f633f0e..0000000
--- a/java/cformat/ScanfReader.class
+++ /dev/null
Binary files differ
diff --git a/java/cformat/ScanfReaderTest.class b/java/cformat/ScanfReaderTest.class
deleted file mode 100644
index 36fbaff..0000000
--- a/java/cformat/ScanfReaderTest.class
+++ /dev/null
Binary files differ
diff --git a/java/com/obrador/DCT.class b/java/com/obrador/DCT.class
deleted file mode 100644
index 4113413..0000000
--- a/java/com/obrador/DCT.class
+++ /dev/null
Binary files differ
diff --git a/java/com/obrador/Huffman.class b/java/com/obrador/Huffman.class
deleted file mode 100644
index ce910f4..0000000
--- a/java/com/obrador/Huffman.class
+++ /dev/null
Binary files differ
diff --git a/java/com/obrador/Jpeg.class b/java/com/obrador/Jpeg.class
deleted file mode 100644
index 95e93a5..0000000
--- a/java/com/obrador/Jpeg.class
+++ /dev/null
Binary files differ
diff --git a/java/com/obrador/JpegEncoder.class b/java/com/obrador/JpegEncoder.class
deleted file mode 100644
index 848ff71..0000000
--- a/java/com/obrador/JpegEncoder.class
+++ /dev/null
Binary files differ
diff --git a/java/com/obrador/JpegInfo.class b/java/com/obrador/JpegInfo.class
deleted file mode 100644
index f84d191..0000000
--- a/java/com/obrador/JpegInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/com/vladium/utils/ClassScope$1.class b/java/com/vladium/utils/ClassScope$1.class
deleted file mode 100644
index 7449d2c..0000000
--- a/java/com/vladium/utils/ClassScope$1.class
+++ /dev/null
Binary files differ
diff --git a/java/com/vladium/utils/ClassScope$CallerResolver.class b/java/com/vladium/utils/ClassScope$CallerResolver.class
deleted file mode 100644
index 51c66bf..0000000
--- a/java/com/vladium/utils/ClassScope$CallerResolver.class
+++ /dev/null
Binary files differ
diff --git a/java/com/vladium/utils/ClassScope.class b/java/com/vladium/utils/ClassScope.class
deleted file mode 100644
index 5795670..0000000
--- a/java/com/vladium/utils/ClassScope.class
+++ /dev/null
Binary files differ
diff --git a/java/crimson.jar b/java/crimson.jar
deleted file mode 100644
index 0536ae1..0000000
--- a/java/crimson.jar
+++ /dev/null
Binary files differ
diff --git a/java/docs/algo/APropertyBFS.html b/java/docs/algo/APropertyBFS.html
deleted file mode 100644
index df26fb7..0000000
--- a/java/docs/algo/APropertyBFS.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.APROPERTYBFS"
-></A
->Valence</H2
-><P
->Breadth first search calculating the distance only between boolean atom properties (default: Atom in conjugated environment).</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/algo/BreadthFirstSearch.html b/java/docs/algo/BreadthFirstSearch.html
deleted file mode 100644
index 47c782c..0000000
--- a/java/docs/algo/BreadthFirstSearch.html
+++ /dev/null
@@ -1,122 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.ALGORITHMS.BREADTHFIRSTSEARCH"
-></A
->Breadth First Search (BFS)</H1
-><P
->&#13;The BFS method performs a breadth-first search [<A
-HREF="bibliography.html#CLR98"
->clr98</A
->] of a graph.
-A breadth-first search visits vertices that are closer to the
-source before visiting vertices that are further away. In this
-context `distance' is defined as the number of edges in the
-shortest path from the source vertex.
-<DIV
-CLASS="FIGURE"
-><A
-NAME="JOELIB.ALGORITHMS.BREADTHFIRSTSEARCH.PSEUDOCODE"
-></A
-><P
-><B
->Figure 1. Pseudocode for the BFS algorithm</B
-></P
-><PRE
-CLASS="PROGRAMLISTING"
->paint all vertices white;
-paint the source grey, set its distance to 0 and enqueue it;
-repeat
- dequeue vertex v;
- if v is the target, we're done - exit this algorithm;
- paint v black;
- for each white neighbor w of v
- paint w grey;
- set distance w to (distance v + 1);
- set parent w to v;
- enqueue w
-until the queue is empty
-if we haven't yet exited, we didn't find the target</PRE
-></DIV
->
-The time complexity is <IMG
-SRC="formulas/o_e+v.gif"> [<A
-HREF="bibliography.html#CLR98"
->clr98</A
->].</P
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/algo/DepthFirstSearch.html b/java/docs/algo/DepthFirstSearch.html
deleted file mode 100644
index a4afe64..0000000
--- a/java/docs/algo/DepthFirstSearch.html
+++ /dev/null
@@ -1,137 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.ALGORITHMS.DEPTHFIRSTSEARCH"
-></A
->Depth First Search (DFS)</H1
-><P
->The DFS method performs a depth--first search [<A
-HREF="bibliography.html#CLR98"
->clr98</A
->] of a graph.
-A depth--first search visits vertices that are further to the
-source before visiting vertices that are closer away. In this
-context `distance' is defined as the number of edges in the
-shortest path from the source vertex.
-<DIV
-CLASS="FIGURE"
-><A
-NAME="JOELIB.ALGORITHMS.DEPTHFIRSTSEARCH.PSEUDOCODE"
-></A
-><P
-><B
->Figure 1. Pseudocode for the DFS algorithm</B
-></P
-><PRE
-CLASS="PROGRAMLISTING"
->DFS(G)
- {
- For each v in V,
- {
- color[v]=white;
- pred[u]=NULL
- }
-
- time=0;
- For each u in V
- If (color[u]=white) DFSVISIT(u)
- }
-
-
- DFSVISIT(u)
- {
- color[u]=gray;
- d[u] = ++time;
-
- For each v in Adj(u) do
- If (color[v] = white)
- {
- pred[v] = u;
- DFSVISIT(v);
- }
-
- color[u] = black; f[u]=++time;
- }</PRE
-></DIV
->
-The time complexity is <IMG
-SRC="formulas/o_e+v.gif"> [<A
-HREF="bibliography.html#CLR98"
->clr98</A
->].</P
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/algo/DistanceMatrix.html b/java/docs/algo/DistanceMatrix.html
deleted file mode 100644
index 6a745e7..0000000
--- a/java/docs/algo/DistanceMatrix.html
+++ /dev/null
@@ -1,102 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.ALGORITHMS.DISTANCEMATRIX"
-></A
->Topological distance matrix</H1
-><P
->Calculates the topological distances between all atom pairs.
-Here a simple Breadth First Search (BFS )
-is used to calculate these distances, which causes a running time of
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->O(A<SUP
->3</SUP
->)</B
-></SPAN
->, where
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->A</B
-></SPAN
-> is the number of atoms.</P
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/algo/GeomDistanceMatrix.html b/java/docs/algo/GeomDistanceMatrix.html
deleted file mode 100644
index 76488d9..0000000
--- a/java/docs/algo/GeomDistanceMatrix.html
+++ /dev/null
@@ -1,84 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.ALGORITHMS.GEOMDISTANCEMATRIX"
-></A
->Geometrical distance matrix</H1
-><P
->The geometrical distance matrix calculates the euklidian distance between the 3D coordinates of all atom pairs.</P
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/algo/Morgan.html b/java/docs/algo/Morgan.html
deleted file mode 100644
index 0a20be3..0000000
--- a/java/docs/algo/Morgan.html
+++ /dev/null
@@ -1,157 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.ALGORITHMS.MORGAN"
-></A
->Morgan: Unique atom numbering</H1
-><P
->Algorithm to get a unique numbering for molecules (graphs) [<A
-HREF="bibliography.html#MOR65"
->mor65</A
->].
-<DIV
-CLASS="FIGURE"
-><A
-NAME="JOELIB.ALGORITHMS.MORGAN.LABELING.PSEUDOCODE"
-></A
-><P
-><B
->Figure 1. Pseudocode for the Morgan labeling algorithm</B
-></P
-><PRE
-CLASS="PROGRAMLISTING"
->label each atom with its degree;
-labels=count the number of different labels;
-hasNTchanged=5;
-for all time
- label each atom with sum of label+all neighbor labels;
- actLabels=count the number of different labels;
- if actLabels equal labels then
- decrement hasNTchanged;
- if hasNTchanged is zero break loop;
- fi
-rof</PRE
-></DIV
->
-The sloppy breaking criteria is necessary, because it's possible that the number of different labels can be
-constant for only two iterations. But that's not so interesting, let's continue with the
-renumbering part of the Morgan algorithm. As you can see, it's possible, that 'symmetric' atoms in the
-molecule will have same labels. Is there now a possibility to solve these 'labeling/renumbering' ties ?
-Yes, additional informations, like bond order and element number can be used for resolving renumbering ties
-or the suggested Jochum-Gasteiger canonical renumbering [<A
-HREF="bibliography.html#TC00"
->tc00</A
->] informations can be used.
-<DIV
-CLASS="FIGURE"
-><A
-NAME="JOELIB.ALGORITHMS.MORGAN.RENUMBERING.PSEUDOCODE"
-></A
-><P
-><B
->Figure 2. Pseudocode for the Morgan renumbering algorithm</B
-></P
-><PRE
-CLASS="PROGRAMLISTING"
->calculate the morgan atom labels;
-start breadth first search from this atom;
-choose node with the highest label and set new atom index to 1;
-repeat
- build deque i of atoms with same BFS traversing number i;
- if deque i contains no equal labels
- renumber atoms in order of decreasing atom labels.
- fi
- else
- try to resolve renumbering tie for the equal labels:
- 1. prefer atom with higher bond order for renumbering
- 2. prefer atom with higher element number for renumbering
- 3. ...
- if tie solved
- renumber atoms in order of decreasing atom labels.
- fi
- else
- show renumbering tie warning;
- esle
- esle
- increment i;
-until all atoms are numbered</PRE
-></DIV
->
-The uniquely renumbered molecule can be used to calculate molecule
-hashcodes and canonical/unique SMILES representations (see ).</P
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/algo/bibliography.html b/java/docs/algo/bibliography.html
deleted file mode 100644
index 5e0ebd1..0000000
--- a/java/docs/algo/bibliography.html
+++ /dev/null
@@ -1,782 +0,0 @@
-<HTML
-><HEAD
-><TITLE
->Bibliography</TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="HOME"
-HREF="Morgan.html"><LINK
-REL="PREVIOUS"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="BIBLIOGRAPHY"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="NAVHEADER"
-><TABLE
-SUMMARY="Header navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TH
-COLSPAN="3"
-ALIGN="center"
-></TH
-></TR
-><TR
-><TD
-WIDTH="10%"
-ALIGN="left"
-VALIGN="bottom"
-><A
-HREF="bibliography.html"
-ACCESSKEY="P"
->Prev</A
-></TD
-><TD
-WIDTH="80%"
-ALIGN="center"
-VALIGN="bottom"
-></TD
-><TD
-WIDTH="10%"
-ALIGN="right"
-VALIGN="bottom"
->&nbsp;</TD
-></TR
-></TABLE
-><HR
-ALIGN="LEFT"
-WIDTH="100%"></DIV
-><A
-NAME="AEN14"
-></A
-><H1
-><A
-NAME="AEN14"
-></A
->Bibliography</H1
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="BMV84"
-></A
-><P
->[bmv84]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Broto, </SPAN
-><SPAN
-CLASS="AUTHOR"
->G. Moreau, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and C. Vandycke</SPAN
->, <I
-CLASS="CITETITLE"
->Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies</I
->, <I
-CLASS="CITETITLE"
->Eur. J. Med. Chem.</I
->, 19, 66-70, 1984.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="BS93"
-></A
-><P
->[bs93]&nbsp;<SPAN
-CLASS="AUTHOR"
->B. L. Bush </SPAN
-><SPAN
-CLASS="AUTHOR"
->and R. P. Sheridan</SPAN
->, <I
-CLASS="CITETITLE"
->PATTY: A Programmable Atom Typer and Language for Automatic Classification of Atoms in Molecular Databases</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 33, 756-762, 1993.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="CLR98"
-></A
-><P
->[clr98]&nbsp;<SPAN
-CLASS="AUTHOR"
->T. Cormen, </SPAN
-><SPAN
-CLASS="AUTHOR"
->C. Leiserson, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and R. L. Rivest</SPAN
->, 0-262-03141-8, MIT-Press, <I
->Introduction to Algorithms</I
->, 1998.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="DL93"
-></A
-><P
->[dl93]&nbsp;<SPAN
-CLASS="AUTHOR"
->A. N. Davies </SPAN
-><SPAN
-CLASS="AUTHOR"
->and P. Lampen</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-DX for NMR</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 47, 1093-1099, 1993.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="DW88"
-></A
-><P
->[dw88]&nbsp;<SPAN
-CLASS="AUTHOR"
->R. S. Mc Donald </SPAN
-><SPAN
-CLASS="AUTHOR"
->and P. A. Wilks</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 42, 151-162, 1988.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="ERS00"
-></A
-><P
->[ers00]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Ertl, </SPAN
-><SPAN
-CLASS="AUTHOR"
->B. Rohde, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and P. Selzer</SPAN
->, <I
-CLASS="CITETITLE"
->Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties</I
->, <I
-CLASS="CITETITLE"
->J. Med. Chem.</I
->, 43, 3714-3717, 2000.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="FIG96"
-></A
-><P
->[fig96]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Figueras</SPAN
->, <I
-CLASS="CITETITLE"
->Ring Perception Using Breadth-First Search</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 36, 986-991, 1996.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GAS95"
-></A
-><P
->[gas95]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Gasteiger</SPAN
->, <I
->Keyword Reference Manual for Gasteiger Clear Text Files</I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GBT02"
-></A
-><P
->[gbt02]&nbsp;<SPAN
-CLASS="AUTHOR"
->A. Golbraikh, </SPAN
-><SPAN
-CLASS="AUTHOR"
->D. Bonchev, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and A. Tropsha</SPAN
->, <I
-CLASS="CITETITLE"
->Novel Z/E-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 42, 769-787, 2002.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GHHJS91"
-></A
-><P
->[ghhjs91]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Gasteiger, </SPAN
-><SPAN
-CLASS="AUTHOR"
->B. M. Hendriks, </SPAN
-><SPAN
-CLASS="AUTHOR"
->P. Hoever, </SPAN
-><SPAN
-CLASS="AUTHOR"
->C. Jochum, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and H. Somberg</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-CS: A Standard Format for Chemical Structure Information in Computer Readable Form</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 45, 4-11, 1991.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GM78"
-></A
-><P
->[gm78]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Gasteiger </SPAN
-><SPAN
-CLASS="AUTHOR"
->and M. Marsili</SPAN
->, <I
-CLASS="CITETITLE"
->A New Model for Calculating Atomic Charges in Molecules</I
->, <I
-CLASS="CITETITLE"
->Tetrahedron Lett.</I
->, ?, 3181-3184, 1978.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GT03"
-></A
-><P
->[gt03]&nbsp;<SPAN
-CLASS="AUTHOR"
->A. Golbraikh </SPAN
-><SPAN
-CLASS="AUTHOR"
->and A. Tropsha</SPAN
->, <I
-CLASS="CITETITLE"
->QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 42, 144-154, 2003.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GXSB00"
-></A
-><P
->[gxsb00]&nbsp;<SPAN
-CLASS="AUTHOR"
->L. Xue, </SPAN
-><SPAN
-CLASS="AUTHOR"
->F. L. Stahura, </SPAN
-><SPAN
-CLASS="AUTHOR"
->J. W. Godden, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and J. Bajorath</SPAN
->, <I
-CLASS="CITETITLE"
->Searching for molecules with similar biological activity: analysis by fingerprint profiling</I
->, <I
-CLASS="CITETITLE"
->Pac. Symp. Biocomput.</I
->, 8, 566-575, 2000.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="LHDL94"
-></A
-><P
->[lhdl94]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Lampen, </SPAN
-><SPAN
-CLASS="AUTHOR"
->H. Hillig, </SPAN
-><SPAN
-CLASS="AUTHOR"
->A. N. Davies, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and M. Linscheid</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-DX for Mass Spectrometry</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 48, 1545-1552, 1994.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MOR65"
-></A
-><P
->[mor65]&nbsp;<SPAN
-CLASS="AUTHOR"
->H. L. Morgan</SPAN
->, <I
-CLASS="CITETITLE"
->The Generation of a Unique Machine Description for Chemical Structures - A Technique Developed at Chemical Abstracts Service</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Doc.</I
->, 5, 107-113, 1965.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MR99"
-></A
-><P
->[mr99]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Murray-Rust </SPAN
-><SPAN
-CLASS="AUTHOR"
->and H. S. Rzepa</SPAN
->, <I
-CLASS="CITETITLE"
->Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 39, 928-942, 1999.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MR01A"
-></A
-><P
->[mr01a]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Murray-Rust </SPAN
-><SPAN
-CLASS="AUTHOR"
->and H. S. Rzepa</SPAN
->, <I
-CLASS="CITETITLE"
->Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 41, ?-?, 2001.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MR01B"
-></A
-><P
->[mr01b]&nbsp;<SPAN
-CLASS="AUTHOR"
->G. V. Gkoutos, </SPAN
-><SPAN
-CLASS="AUTHOR"
->P. Murray-Rust, </SPAN
-><SPAN
-CLASS="AUTHOR"
->H. S. Rzepa, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and M. Wright</SPAN
->, <I
-CLASS="CITETITLE"
->Chemical markup, XML, and the world-wide web. 3. toward a signed semantic chemical web of trust</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 41, 1295-1300, 2001.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="SDF"
-></A
-><P
->[sdf]&nbsp;Inc. MDL Information Systems, <I
-><A
-HREF="http://www.mdli.com/downloads/literature/ctfile.pdf"
-TARGET="_top"
->Structured Data File format</A
-></I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="SMARTS"
-></A
-><P
->[smarts]&nbsp;Inc. Daylight Chemical Information Systems, <I
-><A
-HREF="http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html"
-TARGET="_top"
->Smiles ARbitrary Target Specification (SMARTS)</A
-></I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="SMILES"
-></A
-><P
->[smiles]&nbsp;Inc. Daylight Chemical Information Systems, <I
-><A
-HREF="http://www.daylight.com/dayhtml/smiles/smiles-intro.html"
-TARGET="_top"
->Simplified Molecular Input Line Entry System (SMILES)</A
-></I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="TC00"
-></A
-><P
->[tc00]&nbsp;<SPAN
-CLASS="AUTHOR"
->R. Todeschini </SPAN
-><SPAN
-CLASS="AUTHOR"
->and V. Consonni</SPAN
->, 3-52-29913-0, Wiley-VCH, <I
->Handbook of Molecular Descriptors</I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WC99"
-></A
-><P
->[wc99]&nbsp;<SPAN
-CLASS="AUTHOR"
->S. A. Wildman </SPAN
-><SPAN
-CLASS="AUTHOR"
->and G. M. Crippen</SPAN
->, <I
-CLASS="CITETITLE"
->Prediction of Physicochemical Parameters by Atomic Contributions</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 39, 868-873, 1999.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WEI88"
-></A
-><P
->[wei88]&nbsp;<SPAN
-CLASS="AUTHOR"
->D. Weinenger</SPAN
->, <I
-CLASS="CITETITLE"
->SMILES: a Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 28, 31-36, 1988.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WEI89"
-></A
-><P
->[wei89]&nbsp;<SPAN
-CLASS="AUTHOR"
->D. Weinenger</SPAN
->, <I
-CLASS="CITETITLE"
->SMILES 2: Algorithm for Generation of Unique SMILES Notation</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 29, 97-101, 1989.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WIL01"
-></A
-><P
->[wil01]&nbsp;<SPAN
-CLASS="AUTHOR"
->E. L. Willighagen</SPAN
->, <I
-><A
-HREF="http://www.ijc.com/abstracts/abstract4n4.html"
-TARGET="_top"
->Processing CML Conventions in Java</A
-></I
->, <I
-CLASS="CITETITLE"
->Internet Journal of Chemistry</I
->, 4, 4, 2001.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WY96"
-></A
-><P
->[wy96]&nbsp;<SPAN
-CLASS="AUTHOR"
->W. P. Walters </SPAN
-><SPAN
-CLASS="AUTHOR"
->and S. H. Yalkowsky</SPAN
->, <I
-CLASS="CITETITLE"
->ESCHER-A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 36, 1015-1017, 1996.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="ZUP89"
-></A
-><P
->[zup89]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Zupan</SPAN
->, 0-471-92173-4, Wiley-VCH, <I
->Algorithms for Chemists</I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="P"
->Prev</A
-></TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
-><A
-HREF="Morgan.html"
-ACCESSKEY="H"
->Home</A
-></TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->&nbsp;</TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->Bibliography</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->&nbsp;</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/algo/formulas/o_e+v.gif b/java/docs/algo/formulas/o_e+v.gif
deleted file mode 100644
index c2ac4ac..0000000
--- a/java/docs/algo/formulas/o_e+v.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/APropertyBFS.html b/java/docs/feature/APropertyBFS.html
deleted file mode 100644
index dd46d0b..0000000
--- a/java/docs/feature/APropertyBFS.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.APROPERTYBFS"
-></A
->Atom property breadth first search</H2
-><P
->Breadth first search calculating the distance only between boolean atom properties (default: Atom in conjugated environment).</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/APropertyDistanceMatrix.html b/java/docs/feature/APropertyDistanceMatrix.html
deleted file mode 100644
index 056c875..0000000
--- a/java/docs/feature/APropertyDistanceMatrix.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.APROPERTYDISTANCEMATRIX"
-></A
->Atom property distance matrix</H2
-><P
->Distance matrix calculating the distance only between boolean atom properties (default: Atom in conjugated environment).</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AcidicGroups.html b/java/docs/feature/AcidicGroups.html
deleted file mode 100644
index 1bb2d9e..0000000
--- a/java/docs/feature/AcidicGroups.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ACIDICGROUPS"
-></A
->Number of acidic groups</H2
-><P
->Number of acidic groups.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AliphaticOHGroups.html b/java/docs/feature/AliphaticOHGroups.html
deleted file mode 100644
index f0d8a24..0000000
--- a/java/docs/feature/AliphaticOHGroups.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ALIPHATICOHGROUPS"
-></A
->Number of aliphatic hydroxy groups</H2
-><P
->Number of aliphatic hydroxy groups.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AromaticBonds.html b/java/docs/feature/AromaticBonds.html
deleted file mode 100644
index faa7fa2..0000000
--- a/java/docs/feature/AromaticBonds.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.AROMATICBONDS"
-></A
->Number of aromatic bonds</H2
-><P
->Number of aromatic bonds.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AromaticOHGroups.html b/java/docs/feature/AromaticOHGroups.html
deleted file mode 100644
index 781c23b..0000000
--- a/java/docs/feature/AromaticOHGroups.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HBD1"
-></A
->Number of Hydrogen Bond Donors (HBD)</H2
-><P
->Number of Hydrogen Bond Donors (HBD). The default SMARTS pattern is: [!#6;!H0].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomBondOrderSum.html b/java/docs/feature/AtomBondOrderSum.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomBondOrderSum.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomENAllredRochow.html b/java/docs/feature/AtomENAllredRochow.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomENAllredRochow.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomENPauling.html b/java/docs/feature/AtomENPauling.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomENPauling.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomENSanderson.html b/java/docs/feature/AtomENSanderson.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomENSanderson.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomElectronAffinity.html b/java/docs/feature/AtomElectronAffinity.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomElectronAffinity.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomExplicitHydrogenCount.html b/java/docs/feature/AtomExplicitHydrogenCount.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomExplicitHydrogenCount.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomFreeElectronsCount.html b/java/docs/feature/AtomFreeElectronsCount.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomFreeElectronsCount.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomFreeOxygenCount.html b/java/docs/feature/AtomFreeOxygenCount.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomFreeOxygenCount.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomHeavyValence.html b/java/docs/feature/AtomHeavyValence.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomHeavyValence.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomHeteroValence.html b/java/docs/feature/AtomHeteroValence.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomHeteroValence.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomHybridisation.html b/java/docs/feature/AtomHybridisation.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomHybridisation.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomImplicitHydrogenCount.html b/java/docs/feature/AtomImplicitHydrogenCount.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomImplicitHydrogenCount.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomImplicitValence.html b/java/docs/feature/AtomImplicitValence.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomImplicitValence.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomInAcceptor.html b/java/docs/feature/AtomInAcceptor.html
deleted file mode 100644
index 5785a4f..0000000
--- a/java/docs/feature/AtomInAcceptor.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMINACCEPTOR"
-></A
->Atom in acceptor</H2
-><P
->Is this atom a hydrogen acceptor atom.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomInAromaticSystem.html b/java/docs/feature/AtomInAromaticSystem.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomInAromaticSystem.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomInConjEnvironment.html b/java/docs/feature/AtomInConjEnvironment.html
deleted file mode 100644
index 2a3289e..0000000
--- a/java/docs/feature/AtomInConjEnvironment.html
+++ /dev/null
@@ -1,184 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMINCONJENVIRONMENT"
-></A
->Atom in conjugated environment</H2
-><P
->Atom in conjugated environment.
-<DIV
-CLASS="TABLE"
-><A
-NAME="AEN7"
-></A
-><P
-><B
->Table 1. SMARTS definitions for assigning the conjugated atom property flag</B
-></P
-><TABLE
-BORDER="1"
-CLASS="CALSTABLE"
-><THEAD
-><TR
-><TH
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->SMARTS</TH
-><TH
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Description</TH
-></TR
-></THEAD
-><TBODY
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->a</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic atoms</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->*=,#*-,=*=,#*</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->All butadien analogues</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->[N,P,O,S]=,#*-[*;!H0]</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->alpha, beta unsaturated (pi effect)</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->*=,#*-[F,Cl,Br,I]</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->alpha, beta unsaturated (sigma effect)</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->*=,#*-[N,P,O,S;!H0]</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->alpha, beta unsaturated (pi effect, tautomer)</TD
-></TR
-></TBODY
-></TABLE
-></DIV
-></P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomInDonAcc.html b/java/docs/feature/AtomInDonAcc.html
deleted file mode 100644
index 61b8188..0000000
--- a/java/docs/feature/AtomInDonAcc.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMINDONACC"
-></A
->Atom in donor or acceptor</H2
-><P
->Is this atom a hydrogen donor or acceptor atom.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomInDonor.html b/java/docs/feature/AtomInDonor.html
deleted file mode 100644
index 399b2f9..0000000
--- a/java/docs/feature/AtomInDonor.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMINDONOR"
-></A
->Atom in donor</H2
-><P
->Is this atom a hydrogen donor atom.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomInRing.html b/java/docs/feature/AtomInRing.html
deleted file mode 100644
index 79b7741..0000000
--- a/java/docs/feature/AtomInRing.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMINRING"
-></A
->Atom in ring</H2
-><P
->Is this atom a ring atom.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomInRingsCount.html b/java/docs/feature/AtomInRingsCount.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomInRingsCount.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomInTerminalCarbon.html b/java/docs/feature/AtomInTerminalCarbon.html
deleted file mode 100644
index 23c8b41..0000000
--- a/java/docs/feature/AtomInTerminalCarbon.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMINTERMINALCARBON"
-></A
->Atom is terminal carbon</H2
-><P
->Is this atom a terminal carbon atom.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsAlphaBetaUnsaturated.html b/java/docs/feature/AtomIsAlphaBetaUnsaturated.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsAlphaBetaUnsaturated.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsAmideNitrogen.html b/java/docs/feature/AtomIsAmideNitrogen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsAmideNitrogen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsAntiClockwise.html b/java/docs/feature/AtomIsAntiClockwise.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsAntiClockwise.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsAromaticNOxide.html b/java/docs/feature/AtomIsAromaticNOxide.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsAromaticNOxide.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsAxial.html b/java/docs/feature/AtomIsAxial.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsAxial.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsCarbon.html b/java/docs/feature/AtomIsCarbon.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsCarbon.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsCarboxylOxygen.html b/java/docs/feature/AtomIsCarboxylOxygen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsCarboxylOxygen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsChiral.html b/java/docs/feature/AtomIsChiral.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsChiral.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsClockwise.html b/java/docs/feature/AtomIsClockwise.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsClockwise.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsElectronegative.html b/java/docs/feature/AtomIsElectronegative.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsElectronegative.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsHalogen.html b/java/docs/feature/AtomIsHalogen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsHalogen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsHeteroatom.html b/java/docs/feature/AtomIsHeteroatom.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsHeteroatom.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsHydrogen.html b/java/docs/feature/AtomIsHydrogen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsHydrogen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsNegative.html b/java/docs/feature/AtomIsNegative.html
deleted file mode 100644
index 2754ce0..0000000
--- a/java/docs/feature/AtomIsNegative.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMISNEGATIVE"
-></A
->Atom is negative</H2
-><P
->Is this atom a negative charged atom.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsNitroOxygen.html b/java/docs/feature/AtomIsNitroOxygen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsNitroOxygen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsNitrogen.html b/java/docs/feature/AtomIsNitrogen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsNitrogen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsNonPolarHydrogen.html b/java/docs/feature/AtomIsNonPolarHydrogen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsNonPolarHydrogen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsOxygen.html b/java/docs/feature/AtomIsOxygen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsOxygen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsPhosphateOxygen.html b/java/docs/feature/AtomIsPhosphateOxygen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsPhosphateOxygen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsPhosphorus.html b/java/docs/feature/AtomIsPhosphorus.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsPhosphorus.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsPolarHydrogen.html b/java/docs/feature/AtomIsPolarHydrogen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsPolarHydrogen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsPositive.html b/java/docs/feature/AtomIsPositive.html
deleted file mode 100644
index 4f4204d..0000000
--- a/java/docs/feature/AtomIsPositive.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMISPOSITIVE"
-></A
->Atom is positive</H2
-><P
->Is this atom a positive charged atom.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsSulfateOxygen.html b/java/docs/feature/AtomIsSulfateOxygen.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsSulfateOxygen.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsSulfur.html b/java/docs/feature/AtomIsSulfur.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsSulfur.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomIsUnsaturated.html b/java/docs/feature/AtomIsUnsaturated.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomIsUnsaturated.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomKekuleBondOrderSum.html b/java/docs/feature/AtomKekuleBondOrderSum.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomKekuleBondOrderSum.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomMass.html b/java/docs/feature/AtomMass.html
deleted file mode 100644
index f1a2cde..0000000
--- a/java/docs/feature/AtomMass.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMMASS"
-></A
->Atom masss</H2
-><P
->Atom mass.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomPartialCharge.html b/java/docs/feature/AtomPartialCharge.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomPartialCharge.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomType.html b/java/docs/feature/AtomType.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomType.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomValence.html b/java/docs/feature/AtomValence.html
deleted file mode 100644
index dcd6db8..0000000
--- a/java/docs/feature/AtomValence.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMVALENCE"
-></A
->Valence</H2
-><P
->Valence.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/AtomValenceSum.html b/java/docs/feature/AtomValenceSum.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/AtomValenceSum.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/AtomVanDerWaalsVolume.html b/java/docs/feature/AtomVanDerWaalsVolume.html
deleted file mode 100644
index bf76e72..0000000
--- a/java/docs/feature/AtomVanDerWaalsVolume.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ATOMVANDERWAALSVOLUME"
-></A
->Van der Waals volume</H2
-><P
->Van der Waals volume.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/Autocorrelation.html b/java/docs/feature/Autocorrelation.html
deleted file mode 100644
index 53fe464..0000000
--- a/java/docs/feature/Autocorrelation.html
+++ /dev/null
@@ -1,168 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.AUTOCORRELATION"
-></A
->Moreau-Broto topological autocorrelation</H2
-><P
->Moreau-Broto topological autocorrelation [<A
-HREF="bibliography.html#BMV84"
->bmv84</A
->].
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN8"
-></A
-><P
-><B
->Equation 1. Moreau-Broto autocorrelation</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/autocorrelation.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-where <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->d<SUB
->ij</SUB
-></B
-></SPAN
-> is the topological distance between the atoms
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> and atom <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->j</B
-></SPAN
->, <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->w<SUB
->i</SUB
-></B
-></SPAN
->
-and <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->w<SUB
->j</SUB
-></B
-></SPAN
-> are the atom properties of the atoms <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> and
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->j</B
-></SPAN
->.</P
-><P
->It must be mentioned that the autocorrelation is only a special case of the radial distribution function ().</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/BCUT.html b/java/docs/feature/BCUT.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BCUT.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BasicGroups.html b/java/docs/feature/BasicGroups.html
deleted file mode 100644
index 581d187..0000000
--- a/java/docs/feature/BasicGroups.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.BASICGROUPS"
-></A
->Number of basic groups</H2
-><P
->Number of basic groups.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/BondInAromaticSystem.html b/java/docs/feature/BondInAromaticSystem.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondInAromaticSystem.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondInRing.html b/java/docs/feature/BondInRing.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondInRing.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondIsAmide.html b/java/docs/feature/BondIsAmide.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondIsAmide.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondIsCarbonyl.html b/java/docs/feature/BondIsCarbonyl.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondIsCarbonyl.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondIsClosure.html b/java/docs/feature/BondIsClosure.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondIsClosure.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondIsEster.html b/java/docs/feature/BondIsEster.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondIsEster.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondIsPrimaryAmide.html b/java/docs/feature/BondIsPrimaryAmide.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondIsPrimaryAmide.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondIsRotor.html b/java/docs/feature/BondIsRotor.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondIsRotor.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BondKekuleType.html b/java/docs/feature/BondKekuleType.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BondKekuleType.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BurdenEigenvalues.html b/java/docs/feature/BurdenEigenvalues.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/BurdenEigenvalues.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/BurdenModifiedEigenvalues.html b/java/docs/feature/BurdenModifiedEigenvalues.html
deleted file mode 100644
index dc6a83b..0000000
--- a/java/docs/feature/BurdenModifiedEigenvalues.html
+++ /dev/null
@@ -1,96 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.BURDENMODIFIEDEIGENVALUES"
-></A
->Burden modified eigenvalues</H2
-><P
->Burden modified eigenvalues [<A
-HREF="bibliography.html#TC00"
->tc00</A
->].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/CompressedFeatureMatrix.html b/java/docs/feature/CompressedFeatureMatrix.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/CompressedFeatureMatrix.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/ConjElectroTopolState.html b/java/docs/feature/ConjElectroTopolState.html
deleted file mode 100644
index bc0369e..0000000
--- a/java/docs/feature/ConjElectroTopolState.html
+++ /dev/null
@@ -1,173 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.CONJELECTROTOPOLSTATE"
-></A
->Conjugated electrotopological state</H2
-><P
->Conjugated electrotopological state [<A
-HREF="bibliography.html#WZ03"
->wz03</A
->,<A
-HREF="bibliography.html#WFZ04B"
->wfz04b</A
->].
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN9"
-></A
-><P
-><B
->Equation 1. Conjugated electrotopological state</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/cets.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->I<SUB
->i</SUB
-></B
-></SPAN
-> is the intrinsic state of atom <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> ()
-and <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->k</B
-></SPAN
-> the distance influence. The distance influence is reduced by the conjugated topological distance
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN19"
-></A
-><P
-><B
->Equation 2. Conjugated topological distance</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/ctd.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-where <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->C<SUB
->i</SUB
-></B
-></SPAN
-> is the conjugated atom <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> ()
-of the molecule.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/ConjugatedTopologicalDistance.html b/java/docs/feature/ConjugatedTopologicalDistance.html
deleted file mode 100644
index 6deea0d..0000000
--- a/java/docs/feature/ConjugatedTopologicalDistance.html
+++ /dev/null
@@ -1,117 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.CONJUGATEDTOPOLOGICALDISTANCE"
-></A
->Conjugated topological distance</H2
-><P
->Conjugated topological distance [<A
-HREF="bibliography.html#WZ03"
->wz03</A
->,<A
-HREF="bibliography.html#WFZ04B"
->wfz04b</A
->].
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN9"
-></A
-><P
-><B
->Equation 1. Conjugated topological distance</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/ctd.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
-></P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/DistanceDistanceMatrix.html b/java/docs/feature/DistanceDistanceMatrix.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/DistanceDistanceMatrix.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/DistanceMatrix.html b/java/docs/feature/DistanceMatrix.html
deleted file mode 100644
index ecd0533..0000000
--- a/java/docs/feature/DistanceMatrix.html
+++ /dev/null
@@ -1,111 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTORS."
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.DISTANCEMATRIX"
-></A
->Topological distance matrix</H2
-><P
->Calculates the topological distances between all atom pairs.
-Here a simple BFS (see also )
-is used to calculate these distances, which causes a running time of
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->O(A<SUP
->3</SUP
->)</B
-></SPAN
->, where
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->A</B
-></SPAN
-> is the number of atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/Dummy.html b/java/docs/feature/Dummy.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/Dummy.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/ElectrogeometricalState.html b/java/docs/feature/ElectrogeometricalState.html
deleted file mode 100644
index d25b39a..0000000
--- a/java/docs/feature/ElectrogeometricalState.html
+++ /dev/null
@@ -1,139 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ELECTROGEOMETRICALSTATE"
-></A
->Electrogeometrical state</H2
-><P
->Electrogeometrical state [<A
-HREF="bibliography.html#WZ03"
->wz03</A
->,<A
-HREF="bibliography.html#WFZ04B"
->wfz04b</A
->].
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN9"
-></A
-><P
-><B
->Equation 1. Electrogeometrical state</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/egs.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->I<SUB
->i</SUB
-></B
-></SPAN
-> is the intrinsic state of atom <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> ()
-and <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->k</B
-></SPAN
-> the distance influence.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/ElectrotopologicalState.html b/java/docs/feature/ElectrotopologicalState.html
deleted file mode 100644
index 6de0bf2..0000000
--- a/java/docs/feature/ElectrotopologicalState.html
+++ /dev/null
@@ -1,139 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ELECTROTOPOLOGICALSTATE"
-></A
->Electrotopological state</H2
-><P
->Electrotopological state [<A
-HREF="bibliography.html#TC00"
->tc00</A
->,<A
-HREF="bibliography.html#WFZ04B"
->wfz04b</A
->].
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN9"
-></A
-><P
-><B
->Equation 1. Electrotopological state</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/ets.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->I<SUB
->i</SUB
-></B
-></SPAN
-> is the intrinsic state of atom <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> ()
-and <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->k</B
-></SPAN
-> the distance influence.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/FractionRotatableBonds.html b/java/docs/feature/FractionRotatableBonds.html
deleted file mode 100644
index a34080c..0000000
--- a/java/docs/feature/FractionRotatableBonds.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.FRACTIONROTATABLEBONDS"
-></A
->Fraction of rotatable bonds</H2
-><P
->Fraction of rotatable bonds.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/GeomDistanceMatrix.html b/java/docs/feature/GeomDistanceMatrix.html
deleted file mode 100644
index ff8cc05..0000000
--- a/java/docs/feature/GeomDistanceMatrix.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTORS."
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.GEOMDISTANCEMATRIX"
-></A
->Geometrical distance matrix</H2
-><P
->The geometrical distance matrix calculates the euklidian distance between the 3D coordinates of all atom pairs.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/GeometricalDiameter.html b/java/docs/feature/GeometricalDiameter.html
deleted file mode 100644
index 242edc6..0000000
--- a/java/docs/feature/GeometricalDiameter.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.GEOMETRICALDIAMETER"
-></A
->Geometrical diameter</H2
-><P
->Geometrical diameter.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/GeometricalRadius.html b/java/docs/feature/GeometricalRadius.html
deleted file mode 100644
index 76a2596..0000000
--- a/java/docs/feature/GeometricalRadius.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.GEOMETRICALRADIUS"
-></A
->Geometrical radius</H2
-><P
->Geometrical radius.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/GeometricalShapeCoefficient.html b/java/docs/feature/GeometricalShapeCoefficient.html
deleted file mode 100644
index e1401be..0000000
--- a/java/docs/feature/GeometricalShapeCoefficient.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.GEOMETRICALSHAPECOEFFICIENT"
-></A
->Geometrical shape coefficient</H2
-><P
->Geometrical shape coefficient.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/GlobalTopologicalChargeIndex.html b/java/docs/feature/GlobalTopologicalChargeIndex.html
deleted file mode 100644
index 63e2715..0000000
--- a/java/docs/feature/GlobalTopologicalChargeIndex.html
+++ /dev/null
@@ -1,96 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.GLOBALTOPOLOGICALCHARGEINDEX"
-></A
->Global topological charge</H2
-><P
->Global topological charge [<A
-HREF="bibliography.html#TC00"
->tc00</A
->].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/GraphPotentials.html b/java/docs/feature/GraphPotentials.html
deleted file mode 100644
index a192e96..0000000
--- a/java/docs/feature/GraphPotentials.html
+++ /dev/null
@@ -1,131 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.GRAPHPOTENTIALS"
-></A
->Graph potentials</H2
-><P
->Graph potentials [<A
-HREF="bibliography.html#WY96"
->wy96</A
->] or rotational symmetry descriptor. Only the connection table
-is needed to calculate the external rotational symmetry, or topological equivalent atoms.
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN8"
-></A
-><P
-><B
->Equation 1. Graph potentials</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/graphpotentials_1.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-where <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->v<SUB
->i</SUB
-></B
-></SPAN
-> is the valence (vertex degree) of the atom
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
->.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/GraphShapeCoefficient.html b/java/docs/feature/GraphShapeCoefficient.html
deleted file mode 100644
index 735e913..0000000
--- a/java/docs/feature/GraphShapeCoefficient.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.GRAPHSHAPECOEFFICIENT"
-></A
->Graph shape coefficient</H2
-><P
->Graph shape coefficient.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/HBA1.html b/java/docs/feature/HBA1.html
deleted file mode 100644
index 6dcb012..0000000
--- a/java/docs/feature/HBA1.html
+++ /dev/null
@@ -1,94 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HBA1"
-></A
->Number of Hydrogen Bond Acceptors (HBA) 1</H2
-><P
->Number of Hydrogen Bond Acceptors (HBA) 1.
-The default SMARTS pattern is: [$([!#6;+0]);!$([F,Cl,Br,I]);!$([o,s,nX3]);!$([Nv5,Pv5,Sv4,Sv6])].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/HBA2.html b/java/docs/feature/HBA2.html
deleted file mode 100644
index 4ad7747..0000000
--- a/java/docs/feature/HBA2.html
+++ /dev/null
@@ -1,94 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HBA2"
-></A
->Number of Hydrogen Bond Acceptors (HBA) 2</H2
-><P
->Number of Hydrogen Bond Acceptors (HBA) 2.
-The default SMARTS pattern is: [$([$([#8,#16]);!$(*=N~O);!$(*~N=O);X1,X2]),$([#7;v3;!$([nH]);!$(*(-a)-a)])].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/HBD1.html b/java/docs/feature/HBD1.html
deleted file mode 100644
index 58922cf..0000000
--- a/java/docs/feature/HBD1.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HBD1"
-></A
->Number of Hydrogen Bond Donors (HBD) 1</H2
-><P
->Number of Hydrogen Bond Donors (HBD) 1. The default SMARTS pattern is: [!#6;!H0].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/HBD2.html b/java/docs/feature/HBD2.html
deleted file mode 100644
index a66a20f..0000000
--- a/java/docs/feature/HBD2.html
+++ /dev/null
@@ -1,94 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HBD2"
-></A
->Number of Hydrogen Bond Donors (HBD) 2</H2
-><P
->Number of Hydrogen Bond Donors (HBD) 2.
-The default SMARTS pattern is: [$([O;H1,-&#38;!$(*-N=O)]),$([S;H1&amp;X2,-&amp;X1]),$([#7;H;!$(*(S(=O)=O)C(F)(F)F);!$(n1nnnc1);!$(n1nncn1)]),$([#7;-])].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/HeavyBonds.html b/java/docs/feature/HeavyBonds.html
deleted file mode 100644
index c460fba..0000000
--- a/java/docs/feature/HeavyBonds.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HEAVYBONDS"
-></A
->Number of heavy bonds</H2
-><P
->Number of heavy bonds.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/HeteroCycles.html b/java/docs/feature/HeteroCycles.html
deleted file mode 100644
index d1e124f..0000000
--- a/java/docs/feature/HeteroCycles.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HETEROCYCLES"
-></A
->Number of heterocycles</H2
-><P
->Number of heterocycles.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/HydrophobicGroups.html b/java/docs/feature/HydrophobicGroups.html
deleted file mode 100644
index 020d78c..0000000
--- a/java/docs/feature/HydrophobicGroups.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.HYDROPHOBICGROUPS"
-></A
->Number of hydrophobic groups</H2
-><P
->Number of hydrophobic groups.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/IntrinsicState.html b/java/docs/feature/IntrinsicState.html
deleted file mode 100644
index 82c8c76..0000000
--- a/java/docs/feature/IntrinsicState.html
+++ /dev/null
@@ -1,145 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.INTRINSICSTATE"
-></A
->Intrinsic topological state</H2
-><P
->Intrinsic topological state [<A
-HREF="bibliography.html#TC00"
->tc00</A
->,<A
-HREF="bibliography.html#WFZ04B"
->wfz04b</A
->].
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN9"
-></A
-><P
-><B
->Equation 1. Intrinsic topological state</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/istate.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-where <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->L<SUB
->i</SUB
-></B
-></SPAN
-> is the principal quantum number,
-<IMG
-SRC="formulas/delta_i_nu.gif"> is the number of valence electrons, and
-<IMG
-SRC="formulas/delta_i.gif"> is the number of sigma electrons of the
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
->th atom <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->a<SUB
->i</SUB
-></B
-></SPAN
->.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/KierShape1.html b/java/docs/feature/KierShape1.html
deleted file mode 100644
index 9690413..0000000
--- a/java/docs/feature/KierShape1.html
+++ /dev/null
@@ -1,176 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.KIERSHAPE1"
-></A
->Kier Shape 1</H2
-><P
->The Kier shape
-<IMG
-SRC="formulas/kier1.gif"> descriptor [<A
-HREF="bibliography.html#TC00"
->tc00</A
->]
-can be defined as :</P
-><DIV
-CLASS="EQUATION"
-><A
-NAME="AEN10"
-></A
-><P
-><B
->Equation 1. Kier shape 1</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/kier1_1.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
-><P
-><SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->P<SUB
->max</SUB
-></B
-></SPAN
-> is the maximum number of paths of length 1.
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->P<SUB
->min</SUB
-></B
-></SPAN
-> is the minimum number of paths of length 1 in a molecule graph of same
-atom number.
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->P1</B
-></SPAN
-> is the number of paths in the given molecule of length 1.
-or:</P
-><DIV
-CLASS="EQUATION"
-><A
-NAME="AEN21"
-></A
-><P
-><B
->Equation 2. Kier shape 1 (alternative formulation)</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/kier1_2.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
-><P
-><SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->A</B
-></SPAN
-> means the number of nodes in the molecules graph.
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->P1</B
-></SPAN
-> is the number of paths of length 1 in the given molecule.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/KierShape2.html b/java/docs/feature/KierShape2.html
deleted file mode 100644
index d3117b2..0000000
--- a/java/docs/feature/KierShape2.html
+++ /dev/null
@@ -1,131 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.KIERSHAPE2"
-></A
->Kier shape 2</H2
-><P
->The Kier shape
-<IMG
-SRC="formulas/kier2.gif"> descriptor [<A
-HREF="bibliography.html#TC00"
->tc00</A
->]
-can be defined as :</P
-><DIV
-CLASS="EQUATION"
-><A
-NAME="AEN10"
-></A
-><P
-><B
->Equation 1. Kier shape 2</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/kier2_1.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
-><P
-><SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->A</B
-></SPAN
-> means the number of nodes in the molecules graph.
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->P2</B
-></SPAN
-> is the number of paths of length 2 in the given molecule.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/KierShape3.html b/java/docs/feature/KierShape3.html
deleted file mode 100644
index 7b760b5..0000000
--- a/java/docs/feature/KierShape3.html
+++ /dev/null
@@ -1,131 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.KIERSHAPE3"
-></A
->Kier shape 3</H2
-><P
->The Kier shape
-<IMG
-SRC="formulas/kier3.gif"> descriptor [<A
-HREF="bibliography.html#TC00"
->tc00</A
->]
-can be defined as :</P
-><DIV
-CLASS="EQUATION"
-><A
-NAME="AEN10"
-></A
-><P
-><B
->Equation 1. Kier shape 3</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/kier3_1.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
-><P
-><SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->A</B
-></SPAN
-> means the number of nodes in the molecules graph.
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->P3</B
-></SPAN
-> is the number of paths of length 3 in the given molecule.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/LogP.html b/java/docs/feature/LogP.html
deleted file mode 100644
index 914533b..0000000
--- a/java/docs/feature/LogP.html
+++ /dev/null
@@ -1,96 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.LOGP"
-></A
->Octanol/Water partition coefficient (logP)</H2
-><P
->Octanol/Water partition coefficient (logP) or hydrophobicity [<A
-HREF="bibliography.html#WC99"
->wc99</A
->].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/MolarRefractivity.html b/java/docs/feature/MolarRefractivity.html
deleted file mode 100644
index 88757de..0000000
--- a/java/docs/feature/MolarRefractivity.html
+++ /dev/null
@@ -1,96 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.MOLARREFRACTIVITY"
-></A
->Molar refractivity (MR)</H2
-><P
->Molar refractivity (MR) [<A
-HREF="bibliography.html#WC99"
->wc99</A
->].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/MolecularWeight.html b/java/docs/feature/MolecularWeight.html
deleted file mode 100644
index e463e1c..0000000
--- a/java/docs/feature/MolecularWeight.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.MOLECULARWEIGHT"
-></A
->Molecular weight (MW)</H2
-><P
->Molecular weight (MW).</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/MoleculeHashcode.html b/java/docs/feature/MoleculeHashcode.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/MoleculeHashcode.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/NO2Groups.html b/java/docs/feature/NO2Groups.html
deleted file mode 100644
index 6fa91d4..0000000
--- a/java/docs/feature/NO2Groups.html
+++ /dev/null
@@ -1,97 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NO2GROUPS"
-></A
->Number of -NO<SUB
->2</SUB
-> groups</H2
-><P
->Number of -NO<SUB
->2</SUB
-> groups.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfAtoms.html b/java/docs/feature/NumberOfAtoms.html
deleted file mode 100644
index f79063f..0000000
--- a/java/docs/feature/NumberOfAtoms.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFATOMS"
-></A
->Number of atoms</H2
-><P
->Number of atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfB.html b/java/docs/feature/NumberOfB.html
deleted file mode 100644
index fd7e2e4..0000000
--- a/java/docs/feature/NumberOfB.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFB"
-></A
->Number of boron atoms</H2
-><P
->Number of boron atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfBonds.html b/java/docs/feature/NumberOfBonds.html
deleted file mode 100644
index 22dfb7e..0000000
--- a/java/docs/feature/NumberOfBonds.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFBONDS"
-></A
->Number of bonds</H2
-><P
->Number of bonds.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfBr.html b/java/docs/feature/NumberOfBr.html
deleted file mode 100644
index 5807bb9..0000000
--- a/java/docs/feature/NumberOfBr.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFBR"
-></A
->Number of bromine atoms</H2
-><P
->Number of bromine atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfC.html b/java/docs/feature/NumberOfC.html
deleted file mode 100644
index a1b224e..0000000
--- a/java/docs/feature/NumberOfC.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFC"
-></A
->Number of carbon atoms</H2
-><P
->Number of carbon atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfCl.html b/java/docs/feature/NumberOfCl.html
deleted file mode 100644
index 04892d5..0000000
--- a/java/docs/feature/NumberOfCl.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFCL"
-></A
->Number of chlorine atoms</H2
-><P
->Number of chlorine atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfF.html b/java/docs/feature/NumberOfF.html
deleted file mode 100644
index c12b2f5..0000000
--- a/java/docs/feature/NumberOfF.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFF"
-></A
->Number of fluorine atoms</H2
-><P
->Number of fluorine atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfHal.html b/java/docs/feature/NumberOfHal.html
deleted file mode 100644
index 11df356..0000000
--- a/java/docs/feature/NumberOfHal.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFHAL"
-></A
->Number of halogen atoms</H2
-><P
->Number of halogen atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfI.html b/java/docs/feature/NumberOfI.html
deleted file mode 100644
index 0580e12..0000000
--- a/java/docs/feature/NumberOfI.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFI"
-></A
->Number of iodine atoms</H2
-><P
->Number of iodine atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfN.html b/java/docs/feature/NumberOfN.html
deleted file mode 100644
index bd65ada..0000000
--- a/java/docs/feature/NumberOfN.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFN"
-></A
->Number of nitrogen atoms</H2
-><P
->Number of nitrogen atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfO.html b/java/docs/feature/NumberOfO.html
deleted file mode 100644
index 7ecbe0a..0000000
--- a/java/docs/feature/NumberOfO.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFO"
-></A
->Number of oxygen atoms</H2
-><P
->Number of oxygen atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfP.html b/java/docs/feature/NumberOfP.html
deleted file mode 100644
index 3669e91..0000000
--- a/java/docs/feature/NumberOfP.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFP"
-></A
->Number of phosphorus atoms</H2
-><P
->Number of phosphorus atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/NumberOfS.html b/java/docs/feature/NumberOfS.html
deleted file mode 100644
index b735ee5..0000000
--- a/java/docs/feature/NumberOfS.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.NUMBEROFS"
-></A
->Number of sulfur atoms</H2
-><P
->Number of sulfur atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/OSOGroups.html b/java/docs/feature/OSOGroups.html
deleted file mode 100644
index ca49ebf..0000000
--- a/java/docs/feature/OSOGroups.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.OSOGROUPS"
-></A
->Number of -OSO atoms</H2
-><P
->Number of -OSO atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/PolarSurfaceArea.html b/java/docs/feature/PolarSurfaceArea.html
deleted file mode 100644
index 357056f..0000000
--- a/java/docs/feature/PolarSurfaceArea.html
+++ /dev/null
@@ -1,96 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.POLARSURFACEAREA"
-></A
->Polar surface area (PSA)</H2
-><P
->Polar surface area (PSA) [<A
-HREF="bibliography.html#ERS00"
->ers00</A
->].</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/RadialDistributionFunction.html b/java/docs/feature/RadialDistributionFunction.html
deleted file mode 100644
index 09d9600..0000000
--- a/java/docs/feature/RadialDistributionFunction.html
+++ /dev/null
@@ -1,230 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.RADIALDISTRIBUTIONFUNCTION"
-></A
->Radial distribution function (RDF)</H2
-><P
->The radial distribution function (RDF) [<A
-HREF="bibliography.html#MSG99"
->msg99</A
->,<A
-HREF="bibliography.html#WFZ04B"
->wfz04b</A
->] can be interpreted as the probability distribution of finding an atom in a spherical volume of
-radius <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->r</B
-></SPAN
->.
-<DIV
-CLASS="EQUATION"
-><A
-NAME="AEN14"
-></A
-><P
-><B
->Equation 1. Radial distribution function</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/rdf.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
->
-where <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->r<SUB
->ij</SUB
-></B
-></SPAN
-> is the geometrical distance between the atoms
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> and atom <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->j</B
-></SPAN
->, <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->w<SUB
->i</SUB
-></B
-></SPAN
->
-and <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->w<SUB
->j</SUB
-></B
-></SPAN
-> are the atom properties of the atoms <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> and
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->j</B
-></SPAN
->. <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->B</B
-></SPAN
-> is the smoothing parameter
-(fuzziness of the distance <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->r<SUB
->ij</SUB
-></B
-></SPAN
->) for the interatomic distance and
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->f</B
-></SPAN
-> the scaling factor.</P
-><P
->If <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->B</B
-></SPAN
-> aims to infinity the RDF code approximates to the autocorrelation function () and the fuzziness
-of the distance <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->r<SUB
->ij</SUB
-></B
-></SPAN
-> vanishes. So the RDF code can be treated as a generalized
-autocorrelation function.</P
-><P
->The RDF user parameters can be defined in the <TT
-CLASS="FILENAME"
->joelib.properties</TT
->-file, otherwise the default parameters will be used:</P
-><PRE
-CLASS="PROGRAMLISTING"
->jcompchem.joelib.desc.types.RadialDistributionFunction.minSphericalVolume = 0.2
-joelib.desc.types.RadialDistributionFunction.maxSphericalVolume = 10.0
-joelib.desc.types.RadialDistributionFunction.sphericalVolumeResolution = 0.2
-joelib.desc.types.RadialDistributionFunction.smoothingFactor = 25</PRE
-><P
->Optional the RDF can be calculated with protonated molecules, but you must be sure that all available atom
-properties are calculated with hydrogens also. Because this is not the standard, this option should be only used by developers.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/RotatableBonds.html b/java/docs/feature/RotatableBonds.html
deleted file mode 100644
index 42ef0d9..0000000
--- a/java/docs/feature/RotatableBonds.html
+++ /dev/null
@@ -1,94 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ROTATABLEBONDS"
-></A
->Number of rotatable bonds</H2
-><P
->Number of rotatable bonds, where the atoms are heavy atoms with bond order one and a hybridization which is not one (no sp).
-Additionally the bond is a non-ring-bond.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/SMILESMolecule.html b/java/docs/feature/SMILESMolecule.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/SMILESMolecule.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/SO2Groups.html b/java/docs/feature/SO2Groups.html
deleted file mode 100644
index e4cd9a7..0000000
--- a/java/docs/feature/SO2Groups.html
+++ /dev/null
@@ -1,97 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.SO2GROUPS"
-></A
->Number of -SO<SUB
->2</SUB
-> atoms</H2
-><P
->Number of -SO<SUB
->2</SUB
-> atoms.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/SOGroups.html b/java/docs/feature/SOGroups.html
deleted file mode 100644
index fd3e45a..0000000
--- a/java/docs/feature/SOGroups.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.SOGROUPS"
-></A
->Number of -SO groups</H2
-><P
->Number of -SO groups.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/SSKey3DS.html b/java/docs/feature/SSKey3DS.html
deleted file mode 100644
index fad741d..0000000
--- a/java/docs/feature/SSKey3DS.html
+++ /dev/null
@@ -1,779 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.SSKEY3DS"
-></A
->Pharmacophore fingerprint</H2
-><P
->Pharmacophore fingerprint [<A
-HREF="bibliography.html#GXSB00"
->gxsb00</A
->].
-<DIV
-CLASS="TABLE"
-><A
-NAME="AEN8"
-></A
-><P
-><B
->Table 1. Pharmacophore fingerprint definition</B
-></P
-><TABLE
-BORDER="1"
-CLASS="CALSTABLE"
-><THEAD
-><TR
-><TH
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Bit position</TH
-><TH
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Set when</TH
-></TR
-></THEAD
-><TBODY
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->1</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Fraction of rotatable bonds &#62; 0.0</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->2</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Fraction of rotatable bonds &#62; 0.1</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->3</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Fraction of rotatable bonds &#62; 0.2</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->4</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Fraction of rotatable bonds &#62; 0.3</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->5</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Fraction of rotatable bonds &#62; 0.4</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->6</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic bonds in molecule &#62; 2</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->7</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic bonds in molecule &#62; 8</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->8</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic bonds in molecule &#62; 16</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->9</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic bonds in molecule &#62; 20</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->10</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic bonds in molecule &#62; 26</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->11</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic bonds in molecule &#62; 32</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->12</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Aromatic bonds in molecule &#62; 38</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->13</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a heterocycle</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->14</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains an aromatic hydroxy group</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->15</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains an aliphatic hydroxy group</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->16</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains an aliphatic secondary amine</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->17</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains an aliphatic tertiary amine</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->18</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a phenyl ring</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->19</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a ring containing nitrogen</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->20</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a -SO<SUB
->2</SUB
-> group</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->21</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a -SO</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->22</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains an ester </TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->23</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains an amide </TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->24</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a 5-membered non-aromatic ring</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->25</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a 5-membered aromatic ring</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->26</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a 9-membered or larger (fused) ring</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->27</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a fused ring system</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->28</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a fused aromatic ring system</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->29</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a -OSO group</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->30</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a halogen atom</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->31</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a nitrogen atom attached to alpha-carbon of aromatic system</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->32</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a -NO<SUB
->2</SUB
-> group</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->33</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains rings separated by 2-3 non-ring atoms</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->34</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains rings separated by 4-5 non-ring atoms</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->35</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a NN group</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->36</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a carbon atom attached to 3 carbons and a hetero atom</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->37</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains an oxygen atom separated by 2 atoms</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->38</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a methyl group attached to hetero atom</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->39</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a double bond</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->40</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a non-H atom linked to 3 heteroatoms</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->41</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a quaternary atom</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->42</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains 2 methylenes separated by 2 atoms</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->43</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains a non-ring oxygen atom attached to aromatic system</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->44</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Molecule contains 2 non-C,H atoms separated by 2 atoms</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->45</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 1</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->46</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 2</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->47</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 3</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->48</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 4</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->49</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 5</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->50</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 6</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->51</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 7</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->52</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 8</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->53</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 9</TD
-></TR
-><TR
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->54</TD
-><TD
-WIDTH="50%"
-ALIGN="LEFT"
-VALIGN="TOP"
->Number of hydrogen bond acceptors &#62;= 10</TD
-></TR
-></TBODY
-></TABLE
-></DIV
-></P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/TopologicalAtomPair.html b/java/docs/feature/TopologicalAtomPair.html
deleted file mode 100644
index 32731b0..0000000
--- a/java/docs/feature/TopologicalAtomPair.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.TOPOLOGICALATOMPAIR"
-></A
->Valence</H2
-><P
->Atom pair descriptor using topological distances.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/TopologicalDiameter.html b/java/docs/feature/TopologicalDiameter.html
deleted file mode 100644
index 660bbb6..0000000
--- a/java/docs/feature/TopologicalDiameter.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.TOPOLOGICALDIAMETER"
-></A
->Topological diameter</H2
-><P
->Topological diameter.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/TopologicalRadius.html b/java/docs/feature/TopologicalRadius.html
deleted file mode 100644
index 07299fa..0000000
--- a/java/docs/feature/TopologicalRadius.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.TOPOLOGICALRADIUS"
-></A
->Topological radius</H2
-><P
->Topological radius.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/WeightedBurdenEigenvalues.html b/java/docs/feature/WeightedBurdenEigenvalues.html
deleted file mode 100644
index 0d10a46..0000000
--- a/java/docs/feature/WeightedBurdenEigenvalues.html
+++ /dev/null
@@ -1,3 +0,0 @@
-<HTML>
-Dummy
-</HTML> \ No newline at end of file
diff --git a/java/docs/feature/WeightedBurdenModifiedEigenvalues.html b/java/docs/feature/WeightedBurdenModifiedEigenvalues.html
deleted file mode 100644
index 0e93938..0000000
--- a/java/docs/feature/WeightedBurdenModifiedEigenvalues.html
+++ /dev/null
@@ -1,93 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.WEIGHTEDBURDENMODIFIEDEIGENVALUES"
-></A
->Weighted burden modified eigenvalues</H2
-><P
->Accepts six different weighted atom properties to calculate BCUT values.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/ZagrebIndex1.html b/java/docs/feature/ZagrebIndex1.html
deleted file mode 100644
index 130990f..0000000
--- a/java/docs/feature/ZagrebIndex1.html
+++ /dev/null
@@ -1,123 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ZAGREBINDEX1"
-></A
->Zagreb index 1</H2
-><P
->Zagreb index 1 [<A
-HREF="bibliography.html#TC00"
->tc00</A
->].</P
-><DIV
-CLASS="EQUATION"
-><A
-NAME="AEN8"
-></A
-><P
-><B
->Equation 1. Zagreb index 1</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/zagreb1.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
-><P
->where <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->a</B
-></SPAN
-> are all atoms of the hydrogen depleted graph and
-<IMG
-SRC="formulas/delta.gif"> is the vertex degree.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/ZagrebIndex2.html b/java/docs/feature/ZagrebIndex2.html
deleted file mode 100644
index 735a797..0000000
--- a/java/docs/feature/ZagrebIndex2.html
+++ /dev/null
@@ -1,143 +0,0 @@
-<HTML
-><HEAD
-><TITLE
-></TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="NEXT"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="ARTICLE"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="ARTICLE"
-><DIV
-CLASS="SECT1"
-><H1
-CLASS="SECT1"
-><A
-NAME="JOELIB.DESCRIPTOR"
-></A
->Descriptor</H1
-><DIV
-CLASS="SECT2"
-><H2
-CLASS="SECT2"
-><A
-NAME="JOELIB.DESCRIPTORS.ZAGREBINDEX2"
-></A
->Zagreb index 2</H2
-><P
->Zagreb index 2 [<A
-HREF="bibliography.html#TC00"
->tc00</A
->].</P
-><DIV
-CLASS="EQUATION"
-><A
-NAME="AEN8"
-></A
-><P
-><B
->Equation 1. Zagreb index 2</B
-></P
-><DIV
-CLASS="MEDIAOBJECT"
-><P
-><IMG
-SRC="formulas/zagreb2.gif"
-ALIGN="CENTER"></P
-></DIV
-></DIV
-><P
->where <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->b</B
-></SPAN
-> are all bonds of the hydrogen depleted graph and
-<IMG
-SRC="formulas/delta.gif"> is the vertex degree.
-<SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->i</B
-></SPAN
-> and <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->j</B
-></SPAN
-> are the atom indices
-of the atoms connected to the bond <SPAN
-CLASS="bold"
-><B
-CLASS="EMPHASIS"
->b</B
-></SPAN
->.</P
-></DIV
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="N"
->Next</A
-></TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->Bibliography</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/bibliography.html b/java/docs/feature/bibliography.html
deleted file mode 100644
index 0770682..0000000
--- a/java/docs/feature/bibliography.html
+++ /dev/null
@@ -1,911 +0,0 @@
-<HTML
-><HEAD
-><TITLE
->Bibliography</TITLE
-><META
-NAME="GENERATOR"
-CONTENT="Modular DocBook HTML Stylesheet Version 1.7"><LINK
-REL="HOME"
-HREF="ZagrebIndex2.html"><LINK
-REL="PREVIOUS"
-TITLE="Bibliography"
-HREF="bibliography.html"></HEAD
-><BODY
-CLASS="BIBLIOGRAPHY"
-BGCOLOR="#FFFFFF"
-TEXT="#000000"
-LINK="#0000FF"
-VLINK="#840084"
-ALINK="#0000FF"
-><DIV
-CLASS="NAVHEADER"
-><TABLE
-SUMMARY="Header navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TH
-COLSPAN="3"
-ALIGN="center"
-></TH
-></TR
-><TR
-><TD
-WIDTH="10%"
-ALIGN="left"
-VALIGN="bottom"
-><A
-HREF="bibliography.html"
-ACCESSKEY="P"
->Prev</A
-></TD
-><TD
-WIDTH="80%"
-ALIGN="center"
-VALIGN="bottom"
-></TD
-><TD
-WIDTH="10%"
-ALIGN="right"
-VALIGN="bottom"
->&nbsp;</TD
-></TR
-></TABLE
-><HR
-ALIGN="LEFT"
-WIDTH="100%"></DIV
-><A
-NAME="AEN20"
-></A
-><H1
-><A
-NAME="AEN20"
-></A
->Bibliography</H1
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="BMV84"
-></A
-><P
->[bmv84]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Broto, </SPAN
-><SPAN
-CLASS="AUTHOR"
->G. Moreau, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and C. Vandycke</SPAN
->, <I
-CLASS="CITETITLE"
->Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies</I
->, <I
-CLASS="CITETITLE"
->Eur. J. Med. Chem.</I
->, 19, 66-70, 1984.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="BS93"
-></A
-><P
->[bs93]&nbsp;<SPAN
-CLASS="AUTHOR"
->B. L. Bush </SPAN
-><SPAN
-CLASS="AUTHOR"
->and R. P. Sheridan</SPAN
->, <I
-CLASS="CITETITLE"
->PATTY: A Programmable Atom Typer and Language for Automatic Classification of Atoms in Molecular Databases</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 33, 756-762, 1993.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="CLR98"
-></A
-><P
->[clr98]&nbsp;<SPAN
-CLASS="AUTHOR"
->T. Cormen, </SPAN
-><SPAN
-CLASS="AUTHOR"
->C. Leiserson, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and R. L. Rivest</SPAN
->, 0-262-03141-8, MIT-Press, <I
->Introduction to Algorithms</I
->, 1998.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="DL93"
-></A
-><P
->[dl93]&nbsp;<SPAN
-CLASS="AUTHOR"
->A. N. Davies </SPAN
-><SPAN
-CLASS="AUTHOR"
->and P. Lampen</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-DX for NMR</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 47, 1093-1099, 1993.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="DW88"
-></A
-><P
->[dw88]&nbsp;<SPAN
-CLASS="AUTHOR"
->R. S. Mc Donald </SPAN
-><SPAN
-CLASS="AUTHOR"
->and P. A. Wilks</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 42, 151-162, 1988.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="ERS00"
-></A
-><P
->[ers00]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Ertl, </SPAN
-><SPAN
-CLASS="AUTHOR"
->B. Rohde, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and P. Selzer</SPAN
->, <I
-CLASS="CITETITLE"
->Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties</I
->, <I
-CLASS="CITETITLE"
->J. Med. Chem.</I
->, 43, 3714-3717, 2000.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="FIG96"
-></A
-><P
->[fig96]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Figueras</SPAN
->, <I
-CLASS="CITETITLE"
->Ring Perception Using Breadth-First Search</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 36, 986-991, 1996.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GAS95"
-></A
-><P
->[gas95]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Gasteiger</SPAN
->, <I
->Keyword Reference Manual for Gasteiger Clear Text Files</I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GBT02"
-></A
-><P
->[gbt02]&nbsp;<SPAN
-CLASS="AUTHOR"
->A. Golbraikh, </SPAN
-><SPAN
-CLASS="AUTHOR"
->D. Bonchev, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and A. Tropsha</SPAN
->, <I
-CLASS="CITETITLE"
->Novel Z/E-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 42, 769-787, 2002.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GHHJS91"
-></A
-><P
->[ghhjs91]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Gasteiger, </SPAN
-><SPAN
-CLASS="AUTHOR"
->B. M. Hendriks, </SPAN
-><SPAN
-CLASS="AUTHOR"
->P. Hoever, </SPAN
-><SPAN
-CLASS="AUTHOR"
->C. Jochum, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and H. Somberg</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-CS: A Standard Format for Chemical Structure Information in Computer Readable Form</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 45, 4-11, 1991.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GM78"
-></A
-><P
->[gm78]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Gasteiger </SPAN
-><SPAN
-CLASS="AUTHOR"
->and M. Marsili</SPAN
->, <I
-CLASS="CITETITLE"
->A New Model for Calculating Atomic Charges in Molecules</I
->, <I
-CLASS="CITETITLE"
->Tetrahedron Lett.</I
->, ?, 3181-3184, 1978.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GT03"
-></A
-><P
->[gt03]&nbsp;<SPAN
-CLASS="AUTHOR"
->A. Golbraikh </SPAN
-><SPAN
-CLASS="AUTHOR"
->and A. Tropsha</SPAN
->, <I
-CLASS="CITETITLE"
->QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 42, 144-154, 2003.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="GXSB00"
-></A
-><P
->[gxsb00]&nbsp;<SPAN
-CLASS="AUTHOR"
->L. Xue, </SPAN
-><SPAN
-CLASS="AUTHOR"
->F. L. Stahura, </SPAN
-><SPAN
-CLASS="AUTHOR"
->J. W. Godden, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and J. Bajorath</SPAN
->, <I
-CLASS="CITETITLE"
->Searching for molecules with similar biological activity: analysis by fingerprint profiling</I
->, <I
-CLASS="CITETITLE"
->Pac. Symp. Biocomput.</I
->, 8, 566-575, 2000.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="LHDL94"
-></A
-><P
->[lhdl94]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Lampen, </SPAN
-><SPAN
-CLASS="AUTHOR"
->H. Hillig, </SPAN
-><SPAN
-CLASS="AUTHOR"
->A. N. Davies, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and M. Linscheid</SPAN
->, <I
-CLASS="CITETITLE"
->JCAMP-DX for Mass Spectrometry</I
->, <I
-CLASS="CITETITLE"
->Appl. Spec.</I
->, 48, 1545-1552, 1994.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="ML91"
-></A
-><P
->[ml91]&nbsp;<SPAN
-CLASS="AUTHOR"
->E. C. Meng </SPAN
-><SPAN
-CLASS="AUTHOR"
->and R. A. Lewis</SPAN
->, <I
-CLASS="CITETITLE"
->{D}etermination of {M}olecular {T}opology and {A}tomic {H}ybridisation {S}tates from {H}eavy {A}tom {C}oordinates</I
->, <I
-CLASS="CITETITLE"
->J. Comp. Chem.</I
->, 12, 891-898, 1991.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MOR65"
-></A
-><P
->[mor65]&nbsp;<SPAN
-CLASS="AUTHOR"
->H. L. Morgan</SPAN
->, <I
-CLASS="CITETITLE"
->The Generation of a Unique Machine Description for Chemical Structures - A Technique Developed at Chemical Abstracts Service</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Doc.</I
->, 5, 107-113, 1965.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MR99"
-></A
-><P
->[mr99]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Murray-Rust </SPAN
-><SPAN
-CLASS="AUTHOR"
->and H. S. Rzepa</SPAN
->, <I
-CLASS="CITETITLE"
->Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 39, 928-942, 1999.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MR01A"
-></A
-><P
->[mr01a]&nbsp;<SPAN
-CLASS="AUTHOR"
->P. Murray-Rust </SPAN
-><SPAN
-CLASS="AUTHOR"
->and H. S. Rzepa</SPAN
->, <I
-CLASS="CITETITLE"
->Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 41, ?-?, 2001.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MR01B"
-></A
-><P
->[mr01b]&nbsp;<SPAN
-CLASS="AUTHOR"
->G. V. Gkoutos, </SPAN
-><SPAN
-CLASS="AUTHOR"
->P. Murray-Rust, </SPAN
-><SPAN
-CLASS="AUTHOR"
->H. S. Rzepa, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and M. Wright</SPAN
->, <I
-CLASS="CITETITLE"
->Chemical markup, XML, and the world-wide web. 3. toward a signed semantic chemical web of trust</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 41, 1295-1300, 2001.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="MSG99"
-></A
-><P
->[msg99]&nbsp;<SPAN
-CLASS="AUTHOR"
->M. C. Hemmer, </SPAN
-><SPAN
-CLASS="AUTHOR"
->V. Steinhauer, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and J. Gasteiger</SPAN
->, <I
-CLASS="CITETITLE"
->Deriving the 3D Structure of Organic Molecules from their Infrared Spectra</I
->, <I
-CLASS="CITETITLE"
->Vibrat. Spect.</I
->, 19, 63-67, 1999.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="SDF"
-></A
-><P
->[sdf]&nbsp;Inc. MDL Information Systems, <I
-><A
-HREF="http://www.mdli.com/downloads/literature/ctfile.pdf"
-TARGET="_top"
->Structured Data File format</A
-></I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="SMARTS"
-></A
-><P
->[smarts]&nbsp;Inc. Daylight Chemical Information Systems, <I
-><A
-HREF="http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html"
-TARGET="_top"
->Smiles ARbitrary Target Specification (SMARTS)</A
-></I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="SMILES"
-></A
-><P
->[smiles]&nbsp;Inc. Daylight Chemical Information Systems, <I
-><A
-HREF="http://www.daylight.com/dayhtml/smiles/smiles-intro.html"
-TARGET="_top"
->Simplified Molecular Input Line Entry System (SMILES)</A
-></I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="TC00"
-></A
-><P
->[tc00]&nbsp;<SPAN
-CLASS="AUTHOR"
->R. Todeschini </SPAN
-><SPAN
-CLASS="AUTHOR"
->and V. Consonni</SPAN
->, 3-52-29913-0, Wiley-VCH, <I
->Handbook of Molecular Descriptors</I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WC99"
-></A
-><P
->[wc99]&nbsp;<SPAN
-CLASS="AUTHOR"
->S. A. Wildman </SPAN
-><SPAN
-CLASS="AUTHOR"
->and G. M. Crippen</SPAN
->, <I
-CLASS="CITETITLE"
->Prediction of Physicochemical Parameters by Atomic Contributions</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 39, 868-873, 1999.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WEI88"
-></A
-><P
->[wei88]&nbsp;<SPAN
-CLASS="AUTHOR"
->D. Weinenger</SPAN
->, <I
-CLASS="CITETITLE"
->SMILES: a Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 28, 31-36, 1988.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WEI89"
-></A
-><P
->[wei89]&nbsp;<SPAN
-CLASS="AUTHOR"
->D. Weinenger</SPAN
->, <I
-CLASS="CITETITLE"
->SMILES 2: Algorithm for Generation of Unique SMILES Notation</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 29, 97-101, 1989.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WIL01"
-></A
-><P
->[wil01]&nbsp;<SPAN
-CLASS="AUTHOR"
->E. L. Willighagen</SPAN
->, <I
-><A
-HREF="http://www.ijc.com/abstracts/abstract4n4.html"
-TARGET="_top"
->Processing CML Conventions in Java</A
-></I
->, <I
-CLASS="CITETITLE"
->Internet Journal of Chemistry</I
->, 4, 4, 2001.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WY96"
-></A
-><P
->[wy96]&nbsp;<SPAN
-CLASS="AUTHOR"
->W. P. Walters </SPAN
-><SPAN
-CLASS="AUTHOR"
->and S. H. Yalkowsky</SPAN
->, <I
-CLASS="CITETITLE"
->ESCHER-A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 36, 1015-1017, 1996.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WZ03"
-></A
-><P
->[wz03]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. K. Wegner </SPAN
-><SPAN
-CLASS="AUTHOR"
->and A. Zell</SPAN
->, <I
-CLASS="CITETITLE"
->Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 43, 1077-1084, 2003.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WFZ04A"
-></A
-><P
->[wfz04a]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. K. Wegner, </SPAN
-><SPAN
-CLASS="AUTHOR"
->H. Froehlich, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and A. Zell</SPAN
->, <I
-CLASS="CITETITLE"
->Feature Selection for Descriptor based Classification Models. 1. Theory and GA-SEC Algorithm</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 44, ASAP alert, 2004.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="WFZ04B"
-></A
-><P
->[wfz04b]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. K. Wegner, </SPAN
-><SPAN
-CLASS="AUTHOR"
->H. Froehlich, </SPAN
-><SPAN
-CLASS="AUTHOR"
->and A. Zell</SPAN
->, <I
-CLASS="CITETITLE"
->Feature Selection for Descriptor based Classification Models. 2. Human Intestinal Absorption</I
->, <I
-CLASS="CITETITLE"
->J. Chem. Inf. Comput. Sci.</I
->, 44, ASAP alert, 2004.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="BIBLIOENTRY"
-><A
-NAME="ZUP89"
-></A
-><P
->[zup89]&nbsp;<SPAN
-CLASS="AUTHOR"
->J. Zupan</SPAN
->, 0-471-92173-4, Wiley-VCH, <I
->Algorithms for Chemists</I
->.</P
-><DIV
-CLASS="BIBLIOENTRYBLOCK"
-STYLE="margin-left: 0.5in"
-></DIV
-></DIV
-><DIV
-CLASS="NAVFOOTER"
-><HR
-ALIGN="LEFT"
-WIDTH="100%"><TABLE
-SUMMARY="Footer navigation table"
-WIDTH="100%"
-BORDER="0"
-CELLPADDING="0"
-CELLSPACING="0"
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
-><A
-HREF="bibliography.html"
-ACCESSKEY="P"
->Prev</A
-></TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
-><A
-HREF="ZagrebIndex2.html"
-ACCESSKEY="H"
->Home</A
-></TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->&nbsp;</TD
-></TR
-><TR
-><TD
-WIDTH="33%"
-ALIGN="left"
-VALIGN="top"
->Bibliography</TD
-><TD
-WIDTH="34%"
-ALIGN="center"
-VALIGN="top"
->&nbsp;</TD
-><TD
-WIDTH="33%"
-ALIGN="right"
-VALIGN="top"
->&nbsp;</TD
-></TR
-></TABLE
-></DIV
-></BODY
-></HTML
-> \ No newline at end of file
diff --git a/java/docs/feature/formulas/alpha.gif b/java/docs/feature/formulas/alpha.gif
deleted file mode 100644
index ce58924..0000000
--- a/java/docs/feature/formulas/alpha.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/autocorrelation.gif b/java/docs/feature/formulas/autocorrelation.gif
deleted file mode 100644
index d22ffd1..0000000
--- a/java/docs/feature/formulas/autocorrelation.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/cets.gif b/java/docs/feature/formulas/cets.gif
deleted file mode 100644
index 9663110..0000000
--- a/java/docs/feature/formulas/cets.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/chi_iA.gif b/java/docs/feature/formulas/chi_iA.gif
deleted file mode 100644
index 91cf9eb..0000000
--- a/java/docs/feature/formulas/chi_iA.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/ctd.gif b/java/docs/feature/formulas/ctd.gif
deleted file mode 100644
index f65f86e..0000000
--- a/java/docs/feature/formulas/ctd.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/delta.gif b/java/docs/feature/formulas/delta.gif
deleted file mode 100644
index ccf925c..0000000
--- a/java/docs/feature/formulas/delta.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/delta_i.gif b/java/docs/feature/formulas/delta_i.gif
deleted file mode 100644
index 92fd91e..0000000
--- a/java/docs/feature/formulas/delta_i.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/delta_i_nu.gif b/java/docs/feature/formulas/delta_i_nu.gif
deleted file mode 100644
index a8db468..0000000
--- a/java/docs/feature/formulas/delta_i_nu.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/egs.gif b/java/docs/feature/formulas/egs.gif
deleted file mode 100644
index 9eb1c8e..0000000
--- a/java/docs/feature/formulas/egs.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/elctronegativity_charge.gif b/java/docs/feature/formulas/elctronegativity_charge.gif
deleted file mode 100644
index 8e8f313..0000000
--- a/java/docs/feature/formulas/elctronegativity_charge.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/electronegativity_charge.gif b/java/docs/feature/formulas/electronegativity_charge.gif
deleted file mode 100644
index 09a4ae0..0000000
--- a/java/docs/feature/formulas/electronegativity_charge.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/ets.gif b/java/docs/feature/formulas/ets.gif
deleted file mode 100644
index dbba541..0000000
--- a/java/docs/feature/formulas/ets.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/graphpotentials_1.gif b/java/docs/feature/formulas/graphpotentials_1.gif
deleted file mode 100644
index 6214a62..0000000
--- a/java/docs/feature/formulas/graphpotentials_1.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/istate.gif b/java/docs/feature/formulas/istate.gif
deleted file mode 100644
index 878cc08..0000000
--- a/java/docs/feature/formulas/istate.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/kier1.gif b/java/docs/feature/formulas/kier1.gif
deleted file mode 100644
index bf5580c..0000000
--- a/java/docs/feature/formulas/kier1.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/kier1_1.gif b/java/docs/feature/formulas/kier1_1.gif
deleted file mode 100644
index 50dff33..0000000
--- a/java/docs/feature/formulas/kier1_1.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/kier1_2.gif b/java/docs/feature/formulas/kier1_2.gif
deleted file mode 100644
index 38628bb..0000000
--- a/java/docs/feature/formulas/kier1_2.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/kier2.gif b/java/docs/feature/formulas/kier2.gif
deleted file mode 100644
index 196b247..0000000
--- a/java/docs/feature/formulas/kier2.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/kier2_1.gif b/java/docs/feature/formulas/kier2_1.gif
deleted file mode 100644
index 7261e18..0000000
--- a/java/docs/feature/formulas/kier2_1.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/kier3.gif b/java/docs/feature/formulas/kier3.gif
deleted file mode 100644
index 4fd0c28..0000000
--- a/java/docs/feature/formulas/kier3.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/kier3_1.gif b/java/docs/feature/formulas/kier3_1.gif
deleted file mode 100644
index 249e02d..0000000
--- a/java/docs/feature/formulas/kier3_1.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/nu_i.gif b/java/docs/feature/formulas/nu_i.gif
deleted file mode 100644
index f528742..0000000
--- a/java/docs/feature/formulas/nu_i.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/rdf.gif b/java/docs/feature/formulas/rdf.gif
deleted file mode 100644
index 4e70121..0000000
--- a/java/docs/feature/formulas/rdf.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/rdf2.gif b/java/docs/feature/formulas/rdf2.gif
deleted file mode 100644
index 29e9b1d..0000000
--- a/java/docs/feature/formulas/rdf2.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/zagreb1.gif b/java/docs/feature/formulas/zagreb1.gif
deleted file mode 100644
index 1db393b..0000000
--- a/java/docs/feature/formulas/zagreb1.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/feature/formulas/zagreb2.gif b/java/docs/feature/formulas/zagreb2.gif
deleted file mode 100644
index 2b313eb..0000000
--- a/java/docs/feature/formulas/zagreb2.gif
+++ /dev/null
Binary files differ
diff --git a/java/docs/literature.html b/java/docs/literature.html
deleted file mode 100644
index c414bd9..0000000
--- a/java/docs/literature.html
+++ /dev/null
@@ -1,44 +0,0 @@
-<b><i>Article</i><a name=\"bk02\"> (bk02)</a></b>, M. B&ouml;hm & G. Klebe, Development of New Hydrogen--Bond Descriptors and Their Application to Comparative Molecular Field Analyses , <em>J. Med. Chem., </em> <b>2002</b> <i>, 45</i> , 1585-1597.
-<b><i>Article</i><a name=\"bmv84\"> (bmv84)</a></b>, P. Broto; G. Moreau & C. Vandycke, Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies , <em>Eur. J. Med. Chem., </em> <b>1984</b> <i>, 19</i> , 66-70.
-<b><i>Book</i><a name=\"br90\"> (br90)</a></b>, D. Bonchev & D. H. Rouvray, D. Bonchev & D. H. Rouvray <i>(ed.)</i>, Chemical Graph Theory: Introduction and Fundamentals , <em>Gordon and Breach Science Publishers, </em> <b>1990</b> <i>, 1</i>.
-<b><i>Article</i><a name=\"bs93\"> (bs93)</a></b>, B.L.Bush & R.P.Sheridan, PATTY: A Programmable Atom Typer and Language for Automatic Classification of Atoms in Molecular Databases. , <em>J. Chem. Inf. Comput. Sci., </em> <b>1993</b> <i>, 33</i> , 756-762.
-<b><i>Inbook</i><a name=\"clr98bfs\"> (clr98bfs)</a></b>, T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 23.2, <em>MIT--Press, </em> <b>1998</b> , 469-477.
-<b><i>Inbook</i><a name=\"clr98complexity\"> (clr98complexity)</a></b>, T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 2, <em>MIT--Press, </em> <b>1998</b> , 23-41.
-<b><i>Inbook</i><a name=\"clr98dfs\"> (clr98dfs)</a></b>, T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 23.3, <em>MIT--Press, </em> <b>1998</b> , 477-483.
-<b><i>Incollection</i><a name=\"dhl90\"> (dhl90)</a></b>, A.N. Davies; H. Hilling & M. Linscheid, J. Gasteiger <i>(ed.)</i>, JCAMP--DX, a standard ? , <em>Springer--Verlag, </em> <b>1990</b> , 147-156.
-<b><i>Article</i><a name=\"dl93\"> (dl93)</a></b>, A. N. Davies & P. Lampen, JCAMP--DX for NMR , <em>Appl. Spec., </em> <b>1993</b> <i>, 47</i> , 1093-1099.
-<b><i>Article</i><a name=\"dw88\"> (dw88)</a></b>, R. S. Mc Donald & Paul A. Wilks, JCAMP--DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form , <em>Appl. Spec., </em> <b>1988</b> <i>, 42</i> , 151-162 . <b><i>Article</i><a name=\"ers00\"> (ers00)</a></b>, P. Ertl; B. Rohde & P. Selzer, Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties , <em>J. Med. Chem. 2000, 43, 3714-3717, </em> <b>2000</b> <i>, 43</i> , 3714-3717.
-<b><i>Article</i><a name=\"fig96\"> (fig96)</a></b>, J. Figueras, Ring Perception Using Breadth--First Search , <em>J. Chem. Inf. Comput. Sci., </em> <b>1996</b> <i>, 36</i> , 986-991.
-<b><i>Article</i><a name=\"ghhjs91\"> (ghhjs91)</a></b>, J. Gasteiger; B. M. P. Hendriks; P. Hoever; C. Jochum & H. Somberg, JCAMP--CS: A Standard Format for Chemical Structure Information in Computer Readable Form , <em>Appl. Spec., </em> <b>1991</b> <i>, 45</i> , 4-11.
-<b><i>Article</i><a name=\"gm78\"> (gm78)</a></b>, J. Gasteiger & M. Marsili, A New Model for Calculating Atomic Charges in Molecules , <em>Tetrahedron Lett., </em> <b>1978</b> , 3181-3184.
-<b><i>Article</i><a name=\"gmrw01\"> (gmrw01)</a></b>, G. V. Gkoutos; P. Murray--Rust; S. Rzepa & M. Wright, Chemical Markup, XML, and the World--Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust , <em>J. Chem. Inf. Comput. Sci., </em> <b>2001</b> <i>, 41</i> , 1295-1300 . <a href=\"http://dx.doi.org/10.1021/ci000406v\">DOI: 10.1021/ci000406v</a>.
-<b><i>Article</i><a name=\"gwb98\"> (gwb98)</a></b>, J. Gillet; P. Willett & J. Bradshaw, Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms , <em>J. Chem. Inf. Comput. Sci., </em> <b>1998</b> <i>, 38</i> , 165-179.
-<b><i>Article</i><a name=\"gxsb00\"> (gxsb00)</a></b>, L. Xue; F. L. Stahura; J. W. Godden & J. Bajorath, Searching for molecules with similar biological activity: analysis by fingerprint profiling , <em>Pac. Symp. Biocomput., </em> <b>2000</b> <i>, 8</i> , 566-575.
-<b><i>Misc</i><a name=\"jwd00\"> (jwd00)</a></b>, C. A. James; D. Weininger & J. Delany, Daylight Theory Manual.
-<b><i>Article</i><a name=\"lhdl94\"> (lhdl94)</a></b>, P. Lampen; H. Hillig; A. N. Davies & Michael Linscheid, JCAMP--DX for Mass Spectrometry , <em>Appl. Spec., </em> <b>1994</b> <i>, 48</i> , 1545-1552.
-<b><i>Article</i><a name=\"lldf01\"> (lldf01)</a></b>, C. A. Lipinski; F. Lombardo; B. W. Dominy & P. J. Feeney, Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , <em>Adv. Drug Delivery Reviews, </em> <b>2001</b> <i>, 46</i> , 3-26.
-<b><i>Misc</i><a name=\"mdlMolFormat\"> (mdlMolFormat)</a></b>, MDL Information Systems, Inc., MDL CTfile Formats.
-<b><i>Article</i><a name=\"ml91\"> (ml91)</a></b>, E. C. Meng & R. A. Lewis, Determination of Molecular Topology and Atomic Hybridisation States from Heavy Atom Coordinates , <em>J. Comp. Chem., </em> <b>1991</b> <i>, 12</i> , 891-898.
-<b><i>Article</i><a name=\"mor65\"> (mor65)</a></b>, H. L. Morgan, The Generation of a Unique Machine Description for Chemical Structures -- A Technique Developed at Chemical Abstracts Service. , <em>J. Chem. Doc., </em> <b>1965</b> <i>, 5</i> , 107-113.
-<b><i>Article</i><a name=\"mr01\"> (mr01)</a></b>, P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 2. Information Objects and the CMLDOM , <em>J. Chem. Inf. Comput. Sci., </em> <b>2001</b> <i>, 41</i> , 1113-1123 . <a href=\"http://dx.doi.org/10.1021/ci000404a\">DOI: 10.1021/ci000404a</a>.
-<b><i>Article</i><a name=\"mr03\"> (mr03)</a></b>, P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 4. CML Schema , <em>J. Chem. Inf. Comput. Sci., </em> <b>2003</b> <i>, 43</i> , 757-772 . <a href=\"http://dx.doi.org/10.1021/ci0256541\">DOI: 10.1021/ci0256541</a>.
-<b><i>Article</i><a name=\"mrww04\"> (mrww04)</a></b>, P. Murray--Rust; H. S. Rzepa; J. Williamson & E. L. Willighagen, Chemical Markup, XML and the World--Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators , <em>J. Chem. Inf. Comput. Sci., </em> <b>2004</b> <i>, 44</i> , 462-469 . <a href=\"http://dx.doi.org/10.1021/ci034244p\">DOI: 10.1021/ci034244p</a>.
-<b><i>Article</i><a name=\"odtl01\"> (odtl01)</a></b>, T. I. Oprea; A. M. Davis; S. J. Teague & P. D. Leeson, Is There a Difference between Leads and Drugs? A Historical Perspective , <em>J. Chem. Inf. Comput. Sci., </em> <b>2001</b> <i>, 41</i> , 1308-1315 . <a href=\"http://dx.doi.org/10.1021/ci010366a\">DOI: 10.1021/ci010366a</a>.
-<b><i>Misc</i><a name=\"pdbFormat\"> (pdbFormat)</a></b>, Protein Data Bank (PDB) File Format , <b>2002</b>.
-<b><i>Misc</i><a name=\"povray\"> (povray)</a></b>, POV--Team, Persistence of Vision Raytracer (POVRay).
-<b><i>Article</i><a name=\"rr99b\"> (rr99b)</a></b>, P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles , <em>J. Chem. Inf. Comput. Sci., </em> <b>1999</b> <i>, 39</i> , 928-942 . <a href=\"http://dx.doi.org/10.1021/ci990052b\">DOI: 10.1021/ci990052b</a>.
-<b><i>Manual</i><a name=\"smarts\"> (smarts)</a></b>, Daylight Chemical Information Systems, Inc., Smiles ARbitrary Target Specification (SMARTS).
-<b><i>Manual</i><a name=\"smilesFormat\"> (smilesFormat)</a></b>, Daylight Chemical Information Systems, Inc., Simplified Molecular Input Line Entry System (SMILES).
-<b><i>Manual</i><a name=\"sybylmol2\"> (sybylmol2)</a></b>, Tripos, Tripos Mol2 File Format.
-<b><i>Inbook</i><a name=\"tc00kiershape\"> (tc00kiershape)</a></b>, R. Todeschini & V. Consonni, Handbook of Molecular Descriptors , K, <em>Wiley--VCH, </em> <b>2000</b> , 248-250.
-<b><i>Inbook</i><a name=\"tc00zagrebgroup\"> (tc00zagrebgroup)</a></b>, R. Todeschini & V. Consonni, Handbook of Molecular Descriptors , Z, <em>Wiley--VCH, </em> <b>2000</b> , 509.
-<b><i>Book</i><a name=\"tri92\"> (tri92)</a></b>, N. Trinajsti, Chemical Graph Theory , <em>CRC Press, Florida, U.S.A., </em> <b>1992</b>.
-<b><i>Article</i><a name=\"wc99\"> (wc99)</a></b>, S. A. Wildman & G. M. Crippen, Prediction of Physicochemical Parameters by Atomic Contributions , <em>J. Chem. Inf. Comput. Sci., </em> <b>1999</b> <i>, 39</i> , 868-873.
-<b><i>Article</i><a name=\"wei88\"> (wei88)</a></b>, D. Weininger, SMILES, a Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules. , <em>J. Chem. Inf. Comput. Sci., </em> <b>1988</b> <i>, 28</i> , 31-36.
-<b><i>Article</i><a name=\"wfz04a\"> (wfz04a)</a></b>, Wegner, J. K.; Fr&ouml;hlich, H. & Zell, A., Feature selection for Descriptor based Classification Models. 1. Theory and GA--SEC Algorithm , <em>J. Chem. Inf. Comput. Sci., </em> <b>2004</b> <i>, 44</i> . <a href=\"http://dx.doi.org/10.1021/ci0342324\">DOI: 10.1021/ci0342324</a>.
-<b><i>Article</i><a name=\"wfz04b\"> (wfz04b)</a></b>, J. K. Wegner; H. Fr&ouml;hlich & A. Zell, Feature selection for Descriptor based Classification Models. 2. Human Intestinal Absorption (HIA) , <em>J. Chem. Inf. Comput. Sci., </em> <b>2004</b> <i>, 44</i> . <a href=\"http://dx.doi.org/10.1021/ci034233w\">DOI: 10.1021/ci034233w</a>.
-<b><i>Article</i><a name=\"wil01\"> (wil01)</a></b>, E. L. Willighagen, Processing CML Conventions in Java , <em>Internet Journal of Chemistry, </em> <b>2001</b> <i>, 4</i> , 4.
-<b><i>Article</i><a name=\"www89\"> (www89)</a></b>, D. Weininger; A. Weininger & J. L. Weininger, Algorithm for generation of unique SMILES notation , <em>J. Chem. Inf. Comput. Sci., </em> <b>1989</b> <i>, 29</i> , 97-101.
-<b><i>Article</i><a name=\"wy96\"> (wy96)</a></b>, W. P. Walters & S. H. Yalkowsky, ESCHER--A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology , <em>J. Chem. Inf. Comput. Sci., </em> <b>1996</b> <i>, 36</i> , 1015-1017.
-<b><i>Article</i><a name=\"wz03\"> (wz03)</a></b>, Wegner, J. K. & Zell, A., Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method , <em>J. Chem. Inf. Comput. Sci., </em> <b>2003</b> <i>, 43</i> , 1077-1084 . <a href=\"http://dx.doi.org/10.1021/ci034006u\">DOI: 10.1021/ci034006u</a>.
-<b><i>Inbook</i><a name=\"zup89c\"> (zup89c)</a></b>, J. Zupan, Algorithms for Chemists , <em>Wiley, </em> <b>1989</b> , 102-142 . \ No newline at end of file
diff --git a/java/docs/literature.tex b/java/docs/literature.tex
deleted file mode 100644
index 1befd3f..0000000
--- a/java/docs/literature.tex
+++ /dev/null
@@ -1,34 +0,0 @@
-%
-% Filename: $RCSfile: literature.tex,v $
-% Authors: Joerg Wegner
-% Version: $Revision: 1.1.1.1 $
-% $Date: 2004/12/06 15:33:07 $
-% $Author: wegner $
-% Copyright (c) Joerg Wegner; CCC Computer Chemistry Center, Germany
-%
-% ------------------------------------------------------------------------
-% AMS-LaTeX Bibliography *************************************************
-% ------------------------------------------------------------------------
-\documentclass[11pt]{amsart}
-\usepackage[inactive]{srcltx}
-% **** -------------------------------------------------------------------
-\vfuzz1pc % Don't bother to report overfull boxes if over-edge is < 1pc
-\hfuzz1pc % Don't bother to report overfull boxes if over-edge is < 1pc
-
-%-------------------------------------------------------------------------------------------
-% JUST FOR TTH USERS !;-)
-%-------------------------------------------------------------------------------------------
-%%tth:\begin{html}<title>Literature JOELib, J.K. Wegner, 2003</title>\end{html}
-%%tth:\begin{html}<body bgcolor="#FFFFFF">\end{html}
-%-------------------------------------------------------------------------------------------
-
-%%% TITLE ----------------------------------------------------------------
-%%% ----------------------------------------------------------------------
-\begin{document}
-% ------------------------------------------------------------------------
-\nocite{*}
-% ------------------------------------------------------------------------
-\bibliographystyle{angewandte_chemie}
-\bibliography{literature}
-\end{document}
-% ------------------------------------------------------------------------
diff --git a/java/itext-0.94.jar b/java/itext-0.94.jar
deleted file mode 100644
index 6c60412..0000000
--- a/java/itext-0.94.jar
+++ /dev/null
Binary files differ
diff --git a/java/j3dcore.jar b/java/j3dcore.jar
deleted file mode 100644
index aea76e1..0000000
--- a/java/j3dcore.jar
+++ /dev/null
Binary files differ
diff --git a/java/j3dutils.jar b/java/j3dutils.jar
deleted file mode 100644
index 0e2e9c7..0000000
--- a/java/j3dutils.jar
+++ /dev/null
Binary files differ
diff --git a/java/jaxp.jar b/java/jaxp.jar
deleted file mode 100644
index b881783..0000000
--- a/java/jaxp.jar
+++ /dev/null
Binary files differ
diff --git a/java/jdom.jar b/java/jdom.jar
deleted file mode 100644
index 7ccb9fd..0000000
--- a/java/jdom.jar
+++ /dev/null
Binary files differ
diff --git a/java/jmat/MatlabSyntax.class b/java/jmat/MatlabSyntax.class
deleted file mode 100644
index a29ca38..0000000
--- a/java/jmat/MatlabSyntax.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/Matrix.class b/java/jmat/data/Matrix.class
deleted file mode 100644
index 4f1e4a4..0000000
--- a/java/jmat/data/Matrix.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/RandomMatrix.class b/java/jmat/data/RandomMatrix.class
deleted file mode 100644
index 6f79886..0000000
--- a/java/jmat/data/RandomMatrix.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/RandomVariable.class b/java/jmat/data/RandomVariable.class
deleted file mode 100644
index b37b00a..0000000
--- a/java/jmat/data/RandomVariable.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/Text.class b/java/jmat/data/Text.class
deleted file mode 100644
index 8a5f705..0000000
--- a/java/jmat/data/Text.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/arrayTools/Find.class b/java/jmat/data/arrayTools/Find.class
deleted file mode 100644
index ab69cfc..0000000
--- a/java/jmat/data/arrayTools/Find.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/arrayTools/Shuffle.class b/java/jmat/data/arrayTools/Shuffle.class
deleted file mode 100644
index 31eb1f7..0000000
--- a/java/jmat/data/arrayTools/Shuffle.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/arrayTools/Sort.class b/java/jmat/data/arrayTools/Sort.class
deleted file mode 100644
index c3fce75..0000000
--- a/java/jmat/data/arrayTools/Sort.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/matrixDecompositions/CholeskyDecomposition.class b/java/jmat/data/matrixDecompositions/CholeskyDecomposition.class
deleted file mode 100644
index 6ef9474..0000000
--- a/java/jmat/data/matrixDecompositions/CholeskyDecomposition.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/matrixDecompositions/EigenvalueDecomposition.class b/java/jmat/data/matrixDecompositions/EigenvalueDecomposition.class
deleted file mode 100644
index ead2db1..0000000
--- a/java/jmat/data/matrixDecompositions/EigenvalueDecomposition.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/matrixDecompositions/LUDecomposition.class b/java/jmat/data/matrixDecompositions/LUDecomposition.class
deleted file mode 100644
index 8c86311..0000000
--- a/java/jmat/data/matrixDecompositions/LUDecomposition.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/matrixDecompositions/Mathfun.class b/java/jmat/data/matrixDecompositions/Mathfun.class
deleted file mode 100644
index f07db23..0000000
--- a/java/jmat/data/matrixDecompositions/Mathfun.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/matrixDecompositions/QRDecomposition.class b/java/jmat/data/matrixDecompositions/QRDecomposition.class
deleted file mode 100644
index 3d26bfd..0000000
--- a/java/jmat/data/matrixDecompositions/QRDecomposition.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/data/matrixDecompositions/SingularValueDecomposition.class b/java/jmat/data/matrixDecompositions/SingularValueDecomposition.class
deleted file mode 100644
index 47f569f..0000000
--- a/java/jmat/data/matrixDecompositions/SingularValueDecomposition.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/DoubleFunction.class b/java/jmat/function/DoubleFunction.class
deleted file mode 100644
index a736f8e..0000000
--- a/java/jmat/function/DoubleFunction.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/DoubleFunctionExpression.class b/java/jmat/function/DoubleFunctionExpression.class
deleted file mode 100644
index 121e787..0000000
--- a/java/jmat/function/DoubleFunctionExpression.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/DoubleFunctionInterpolation.class b/java/jmat/function/DoubleFunctionInterpolation.class
deleted file mode 100644
index bc9e36d..0000000
--- a/java/jmat/function/DoubleFunctionInterpolation.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/InvokeDoubleFunction.class b/java/jmat/function/InvokeDoubleFunction.class
deleted file mode 100644
index 9b3a797..0000000
--- a/java/jmat/function/InvokeDoubleFunction.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/InvokeMatrixFunction.class b/java/jmat/function/InvokeMatrixFunction.class
deleted file mode 100644
index a70ff98..0000000
--- a/java/jmat/function/InvokeMatrixFunction.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/MatrixFunction.class b/java/jmat/function/MatrixFunction.class
deleted file mode 100644
index 72320af..0000000
--- a/java/jmat/function/MatrixFunction.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/MatrixFunctionExpression.class b/java/jmat/function/MatrixFunctionExpression.class
deleted file mode 100644
index 06a637c..0000000
--- a/java/jmat/function/MatrixFunctionExpression.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/TestDoubleFunction.class b/java/jmat/function/TestDoubleFunction.class
deleted file mode 100644
index ea4532a..0000000
--- a/java/jmat/function/TestDoubleFunction.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/TestDoubleFunctionExpression.class b/java/jmat/function/TestDoubleFunctionExpression.class
deleted file mode 100644
index ef9321f..0000000
--- a/java/jmat/function/TestDoubleFunctionExpression.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/expressionParser/Evaluator$Node.class b/java/jmat/function/expressionParser/Evaluator$Node.class
deleted file mode 100644
index 153e1f0..0000000
--- a/java/jmat/function/expressionParser/Evaluator$Node.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/expressionParser/Evaluator$Operator.class b/java/jmat/function/expressionParser/Evaluator$Operator.class
deleted file mode 100644
index 5d0fe8b..0000000
--- a/java/jmat/function/expressionParser/Evaluator$Operator.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/function/expressionParser/Evaluator.class b/java/jmat/function/expressionParser/Evaluator.class
deleted file mode 100644
index bb9264d..0000000
--- a/java/jmat/function/expressionParser/Evaluator.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/MatrixFile.class b/java/jmat/io/data/MatrixFile.class
deleted file mode 100644
index a0f6161..0000000
--- a/java/jmat/io/data/MatrixFile.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/MatrixMMLFile.class b/java/jmat/io/data/MatrixMMLFile.class
deleted file mode 100644
index 1e1fb42..0000000
--- a/java/jmat/io/data/MatrixMMLFile.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/TextFile.class b/java/jmat/io/data/TextFile.class
deleted file mode 100644
index 634ed7f..0000000
--- a/java/jmat/io/data/TextFile.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/fileTools/CharFile.class b/java/jmat/io/data/fileTools/CharFile.class
deleted file mode 100644
index 9f12755..0000000
--- a/java/jmat/io/data/fileTools/CharFile.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/fileTools/MatrixMML.class b/java/jmat/io/data/fileTools/MatrixMML.class
deleted file mode 100644
index 061439d..0000000
--- a/java/jmat/io/data/fileTools/MatrixMML.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/fileTools/MatrixString.class b/java/jmat/io/data/fileTools/MatrixString.class
deleted file mode 100644
index 09fea01..0000000
--- a/java/jmat/io/data/fileTools/MatrixString.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/fileTools/TextString.class b/java/jmat/io/data/fileTools/TextString.class
deleted file mode 100644
index 2a7fef6..0000000
--- a/java/jmat/io/data/fileTools/TextString.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/data/fileTools/XMLFile.class b/java/jmat/io/data/fileTools/XMLFile.class
deleted file mode 100644
index 9a44203..0000000
--- a/java/jmat/io/data/fileTools/XMLFile.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/FrameView.class b/java/jmat/io/gui/FrameView.class
deleted file mode 100644
index ab5196e..0000000
--- a/java/jmat/io/gui/FrameView.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/FunctionPlot2D.class b/java/jmat/io/gui/FunctionPlot2D.class
deleted file mode 100644
index 6cd4805..0000000
--- a/java/jmat/io/gui/FunctionPlot2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/FunctionPlot3D.class b/java/jmat/io/gui/FunctionPlot3D.class
deleted file mode 100644
index b5e77bd..0000000
--- a/java/jmat/io/gui/FunctionPlot3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/MatrixHist2D.class b/java/jmat/io/gui/MatrixHist2D.class
deleted file mode 100644
index de5a68b..0000000
--- a/java/jmat/io/gui/MatrixHist2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/MatrixHist3D.class b/java/jmat/io/gui/MatrixHist3D.class
deleted file mode 100644
index 287a081..0000000
--- a/java/jmat/io/gui/MatrixHist3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/MatrixPlot2D.class b/java/jmat/io/gui/MatrixPlot2D.class
deleted file mode 100644
index 9afd7cb..0000000
--- a/java/jmat/io/gui/MatrixPlot2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/MatrixPlot3D.class b/java/jmat/io/gui/MatrixPlot3D.class
deleted file mode 100644
index 5ba8a53..0000000
--- a/java/jmat/io/gui/MatrixPlot3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/MatrixTable$DoubleModel.class b/java/jmat/io/gui/MatrixTable$DoubleModel.class
deleted file mode 100644
index b836f8f..0000000
--- a/java/jmat/io/gui/MatrixTable$DoubleModel.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/MatrixTable.class b/java/jmat/io/gui/MatrixTable.class
deleted file mode 100644
index 709c183..0000000
--- a/java/jmat/io/gui/MatrixTable.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/PanelParameters.class b/java/jmat/io/gui/PanelParameters.class
deleted file mode 100644
index 66bb1de..0000000
--- a/java/jmat/io/gui/PanelParameters.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/Plot2D.class b/java/jmat/io/gui/Plot2D.class
deleted file mode 100644
index 2a40aba..0000000
--- a/java/jmat/io/gui/Plot2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/Plot3D.class b/java/jmat/io/gui/Plot3D.class
deleted file mode 100644
index b48058d..0000000
--- a/java/jmat/io/gui/Plot3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/Progress.class b/java/jmat/io/gui/Progress.class
deleted file mode 100644
index e92cb32..0000000
--- a/java/jmat/io/gui/Progress.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/TextWindow.class b/java/jmat/io/gui/TextWindow.class
deleted file mode 100644
index e097750..0000000
--- a/java/jmat/io/gui/TextWindow.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/Axe2D.class b/java/jmat/io/gui/plotTools/Axe2D.class
deleted file mode 100644
index ac7061e..0000000
--- a/java/jmat/io/gui/plotTools/Axe2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/Axe3D.class b/java/jmat/io/gui/plotTools/Axe3D.class
deleted file mode 100644
index d25fa2b..0000000
--- a/java/jmat/io/gui/plotTools/Axe3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/Coordinates2D.class b/java/jmat/io/gui/plotTools/Coordinates2D.class
deleted file mode 100644
index 2ac82e7..0000000
--- a/java/jmat/io/gui/plotTools/Coordinates2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/Coordinates3D.class b/java/jmat/io/gui/plotTools/Coordinates3D.class
deleted file mode 100644
index 3ad36a4..0000000
--- a/java/jmat/io/gui/plotTools/Coordinates3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/DataPlot2D.class b/java/jmat/io/gui/plotTools/DataPlot2D.class
deleted file mode 100644
index 67a68c7..0000000
--- a/java/jmat/io/gui/plotTools/DataPlot2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/DataPlot3D.class b/java/jmat/io/gui/plotTools/DataPlot3D.class
deleted file mode 100644
index 93faae1..0000000
--- a/java/jmat/io/gui/plotTools/DataPlot3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/Eye3D.class b/java/jmat/io/gui/plotTools/Eye3D.class
deleted file mode 100644
index 603454f..0000000
--- a/java/jmat/io/gui/plotTools/Eye3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/Grid2D.class b/java/jmat/io/gui/plotTools/Grid2D.class
deleted file mode 100644
index 872e381..0000000
--- a/java/jmat/io/gui/plotTools/Grid2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/Grid3D.class b/java/jmat/io/gui/plotTools/Grid3D.class
deleted file mode 100644
index 1306db0..0000000
--- a/java/jmat/io/gui/plotTools/Grid3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/NotedPoint2D.class b/java/jmat/io/gui/plotTools/NotedPoint2D.class
deleted file mode 100644
index ad5dd04..0000000
--- a/java/jmat/io/gui/plotTools/NotedPoint2D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/NotedPoint3D.class b/java/jmat/io/gui/plotTools/NotedPoint3D.class
deleted file mode 100644
index a54bc86..0000000
--- a/java/jmat/io/gui/plotTools/NotedPoint3D.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/io/gui/plotTools/PlotAttributes.class b/java/jmat/io/gui/plotTools/PlotAttributes.class
deleted file mode 100644
index 2bdc5c0..0000000
--- a/java/jmat/io/gui/plotTools/PlotAttributes.class
+++ /dev/null
Binary files differ
diff --git a/java/jmat/test/Testjmat.class b/java/jmat/test/Testjmat.class
deleted file mode 100644
index 4c9f53e..0000000
--- a/java/jmat/test/Testjmat.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2.properties b/java/joelib2.properties
deleted file mode 100644
index fdad7ff..0000000
--- a/java/joelib2.properties
+++ /dev/null
@@ -1,502 +0,0 @@
-##############################################################################
-##############################################################################
-##############################################################################
-#
-# JOELib2 properties
-#
-# \ slashes should be written as \\
-# spaces can be written as \ \, but white spaces are removed at the end of
-# lines !!!
-# Please use the Unicode expression \u0020 to encode white spaces !!!
-#
-##############################################################################
-#
-# Version: $Revision: 1.15 $
-# $Date: 2006/07/24 22:29:15 $
-# $Author: wegner $
-#
-##############################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-##############################################################################
-##############################################################################
-
-##############################################################################
-# resource locations of data files
-##############################################################################
-joelib2.data.BasicHybridisationTyper.resourceFile=joelib2/data/plain/hybridisation.txt
-joelib2.data.BasicAromaticityTyper.resourceFile=joelib2/data/plain/aromatic.txt
-joelib2.data.BasicAromaticityTyper.useAromaticityModel=true
-joelib2.data.BasicImplicitValenceTyper.resourceFile=joelib2/data/plain/implicitValence.txt
-joelib2.data.BasicAtomTyper.resourceFile=joelib2/data/plain/atomtype.txt
-joelib2.data.BasicElementHolder.resourceFile=joelib2/data/plain/element.txt
-joelib2.data.BasicIsotopeHolder.resourceFile=joelib2/data/plain/isotope.txt
-joelib2.data.BasicProtonationModel.resourceFile=joelib2/data/plain/phmodel.txt
-
-joelib2.data.BasicGroupContributionHolder.resourceDir=joelib2/data/plain
-joelib2.data.BasicGroupContributionHolder.contributionExtension=.contributions
-joelib2.data.BasicGroupContributionHolder.models=LogP MR PSA
-
-joelib2.feature.ResultFactory.resourceFile=joelib2/data/plain/knownResults.txt
-joelib2.process.types.DescriptorStatistic.descriptors2ignore=joelib2/data/plain/desc2ignore.txt
-joelib2.process.types.DescriptorBinning.descriptors2ignore=joelib2/data/plain/desc2ignore.txt
-
-##############################################################################
-# Database
-##############################################################################
-wsi.ra.database.DatabaseConnection.location=jdbc:mysql://localhost/test
-wsi.ra.database.DatabaseConnection.password=
-wsi.ra.database.DatabaseConnection.username=
-wsi.ra.database.DatabaseConnection.driver=org.gjt.mm.mysql.Driver
-
-##############################################################################
-# 2D rendering options
-##############################################################################
-joelib2.gui.render2D.Renderer2DModel.bond.length=30.0
-joelib2.gui.render2D.Renderer2DModel.bond.distance=6.0
-joelib2.gui.render2D.Renderer2DModel.bond.width=2.0
-joelib2.gui.render2D.Renderer2DModel.drawNumbers=true
-joelib2.gui.render2D.Renderer2DModel.useKekuleStructure=true
-joelib2.gui.render2D.Renderer2DModel.showEndCarbons=true
-joelib2.gui.render2D.Renderer2DModel.atomColoring=false
-joelib2.gui.render2D.Renderer2DModel.drawCarbonAtoms=false
-joelib2.gui.render2D.Renderer2DModel.orthoLineOffset=20
-joelib2.gui.render2D.Renderer2DModel.arrowOffset=10
-joelib2.gui.render2D.Renderer2DModel.arrowSize=5
-
-joelib2.gui.render2D.Renderer2DModel.background.color.r=255
-joelib2.gui.render2D.Renderer2DModel.background.color.g=255
-joelib2.gui.render2D.Renderer2DModel.background.color.b=255
-
-joelib2.gui.render2D.Renderer2DModel.foreground.color.r=0
-joelib2.gui.render2D.Renderer2DModel.foreground.color.g=0
-joelib2.gui.render2D.Renderer2DModel.foreground.color.b=0
-
-joelib2.gui.render2D.Renderer2DModel.highlight.color.r=255
-joelib2.gui.render2D.Renderer2DModel.highlight.color.g=0
-joelib2.gui.render2D.Renderer2DModel.highlight.color.b=0
-
-joelib2.gui.render2D.Renderer2DModel.number.color.r=0
-joelib2.gui.render2D.Renderer2DModel.number.color.g=0
-joelib2.gui.render2D.Renderer2DModel.number.color.b=255
-
-joelib2.gui.render2D.Renderer2DModel.conjugatedRing.color.r=0
-joelib2.gui.render2D.Renderer2DModel.conjugatedRing.color.g=0
-joelib2.gui.render2D.Renderer2DModel.conjugatedRing.color.b=0
-
-joelib2.gui.render2D.Renderer2DModel.arrow.color.r=0
-joelib2.gui.render2D.Renderer2DModel.arrow.color.g=255
-joelib2.gui.render2D.Renderer2DModel.arrow.color.b=0
-
-joelib2.gui.render2D.Renderer2DModel.orthogonalLine.color.r=0
-joelib2.gui.render2D.Renderer2DModel.orthogonalLine.color.g=0
-joelib2.gui.render2D.Renderer2DModel.orthogonalLine.color.b=255
-
-##############################################################################
-# Smiles ARbitrary Target Specification (SMARTS) matcher parameters
-##############################################################################
-# '*' matches also explicite hydrogens when 'true'
-# '*' matches only non-hydrogen (heavy weight) atoms when 'false'
-joelib2.smarts.SMARTSParser.anyRecognizesExpliciteHydrogens=false
-
-##############################################################################
-# Supported file types
-##############################################################################
-joelib2.filetypes.1.name = SDF
-joelib2.filetypes.2.name = XYZ
-joelib2.filetypes.3.name = SMILES
-joelib2.filetypes.4.name = TINKER
-joelib2.filetypes.5.name = CTX
-joelib2.filetypes.6.name = CML
-joelib2.filetypes.7.name = POV
-joelib2.filetypes.8.name = MOL2
-joelib2.filetypes.9.name = PDB
-joelib2.filetypes.10.name = MATLAB
-joelib2.filetypes.11.name = FLAT
-joelib2.filetypes.11.representation = joelib2.io.types.Flat
-joelib2.filetypes.12.name = MOLCONNZ
-joelib2.filetypes.12.representation = joelib2.io.types.MolconnZ
-joelib2.filetypes.13.name = HIN
-joelib2.filetypes.14.name = GAUSSIANCART
-joelib2.filetypes.15.name = JPEG
-joelib2.filetypes.16.name = GIF
-joelib2.filetypes.17.name = PPM
-# PNG requires another implementation or Marvin
-#joelib2.filetypes.18.name = PNG
-joelib2.filetypes.18.name = BMP
-joelib2.filetypes.19.name = PDF
-joelib2.filetypes.20.name = ZIP
-joelib2.filetypes.21.name = PREP
-joelib2.filetypes.22.name = MOPACOUT
-
-#joelib2.filetypes.16.name = GHEMICAL
-
-# if you want another loader/writer define one
-#joelib2.filetypes.1.representation = joelib2.io.types.MDLSD
-#joelib2.filetypes.2.representation = joelib2.io.types.XYZ
-#joelib2.filetypes.3.representation = joelib2.io.types.Smiles
-
-##############################################################################
-# filters
-##############################################################################
-joelib2.filter.1.name =NOTFilter
-joelib2.filter.1.representation =joelib2.process.filter.NOTFilter
-joelib2.filter.1.descriptionFile =docs/process/notFilter
-joelib2.filter.2.name =ORFilter
-joelib2.filter.2.representation =joelib2.process.filter.ORFilter
-joelib2.filter.2.descriptionFile =docs/process/orFilter
-joelib2.filter.3.name =ANDFilter
-joelib2.filter.3.representation =joelib2.process.filter.ANDFilter
-joelib2.filter.3.descriptionFile =docs/process/andFilter
-joelib2.filter.4.name =HasDataFilter
-joelib2.filter.4.representation =joelib2.process.filter.HasDataFilter
-joelib2.filter.4.descriptionFile =docs/process/hasDataFilter
-joelib2.filter.5.name =DescriptorFilter
-joelib2.filter.5.representation =joelib2.process.filter.DescriptorFilter
-joelib2.filter.5.descriptionFile =docs/process/descriptorFilter
-joelib2.filter.6.name =NativeValueFilter
-joelib2.filter.6.representation =joelib2.process.filter.NativeValueFilter
-joelib2.filter.6.descriptionFile =docs/process/nativeValueFilter
-
-##############################################################################
-# processes
-##############################################################################
-joelib2.process.1.name =ProcessPipe
-joelib2.process.1.representation =joelib2.process.ProcessPipe
-joelib2.process.1.descriptionFile =docs/process/processPipe
-joelib2.process.2.name =FeatureSelectionWriter
-joelib2.process.2.representation =joelib2.process.types.FeatureSelectionWriter
-joelib2.process.2.descriptionFile =docs/process/featureSelectionWriter
-joelib2.process.3.name =DescriptorStatistic
-joelib2.process.3.representation =joelib2.process.types.DescStatistic
-joelib2.process.3.descriptionFile =docs/process/descriptorStatistic
-################
-joelib2.process.4.name =DescriptorBinning
-joelib2.process.4.representation =joelib2.process.types.DescBinning
-joelib2.process.4.descriptionFile =docs/process/descriptorBinning
-joelib2.process.types.DescBinning.numberOfBins=20
-################
-joelib2.process.5.name =DistanceCalculation
-joelib2.process.5.representation =joelib2.process.types.DistanceCalculation
-joelib2.process.5.descriptionFile =docs/process/distanceCalculation
-
-##############################################################################
-# miscellaneous
-##############################################################################
-
-#SD Files
-# if set to false aromatic bonds are stored, so this structure can be used
-# as QUERY structure. That's only an export feature, internally you can have
-# both types by using the kekule bonds or the 'normal/aromatic' bonds.
-joelib2.io.types.MDLSD.writeAromaticityAsKekuleSystem=true
-
-#SMILES
-joelib2.smiles.SMILESGenerator.assignCisTransInformations=true
-joelib2.smiles.SMILESGenerator.assignChiralityInformations=true
-joelib2.io.types.Smiles.canonical=false
-joelib2.io.types.Smiles.lineStructure=SMILES|TITLE
-joelib2.io.types.Smiles.lineStructure.delimiter=|
-joelib2.io.types.Smiles.lineStructure.input.delimiter=\u0020\t\n\r
-joelib2.io.types.Smiles.lineStructure.output.delimiter=\u0020
-
-# MolconnZ
-joelib2.io.types.MolconnZ.parserDefinition=joelib2/data/plain/molconnz350.txt
-
-# Flat
-joelib2.io.types.Flat.lineStructure.input.delimiter=\u0020\t\n\r
-joelib2.io.types.Flat.lineStructure.output.delimiter=\t
-joelib2.io.types.Flat.lineStructure.delimiter=\u0020\t
-joelib2.io.types.Flat.lineStructure=TITLE
-
-###########
-# CML
-# version: 1.0 and 2.0
-# ouput: attributearray, array, large, huge
-# delimiter: if you comment this line, standard white space will be used
-# force.formalCharge: formal charges will be always written, even when they are zero
-# partialCharge: write partial atom charge
-# hydrogen=joelib2.feature.types.count: write number of implicite+explicite hydrogens
-###########
-## use slower memory saving preparser for avoiding to load the complete data set into memory
-## This flag will be automatically switched 'ON' for CML files in compressed ZIP files !
-## The basic convert does not need it, because it uses already another sequential
-## SAX reader (forced by a callback)
-joelib2.io.types.ChemicalMarkupLanguage.useSlowerMemorySavingPreparser=false
-###########
-joelib2.io.types.ChemicalMarkupLanguage.output.defaultVersion=2.0
-joelib2.io.types.ChemicalMarkupLanguage.defaultDelimiter=\u0020
-#joelib2.io.types.ChemicalMarkupLanguage.defaultDelimiter=|
-joelib2.io.types.ChemicalMarkupLanguage.output=huge
-joelib2.io.types.ChemicalMarkupLanguage.output.force.formalCharge=false
-joelib2.io.types.ChemicalMarkupLanguage.output.partialCharge=true
-joelib2.io.types.ChemicalMarkupLanguage.output.hydrogenCount=true
-joelib2.io.types.ChemicalMarkupLanguage.output.useNamespace=true
-joelib2.io.types.ChemicalMarkupLanguage.output.namespace=cml
-joelib2.io.types.ChemicalMarkupLanguage.output.xmlDeclaration=http://www.xml-cml.org/schema/cml2/core
-joelib2.io.types.ChemicalMarkupLanguage.DTD.resourceDir=joelib2/io/types/cml/data/
-###########
-## a first step to 'reproducable' descriptor calculation algorithms
-joelib2.io.types.ChemicalMarkupLanguage.output.storeChemistryKernelInfo=true
-## these informations are not really a CML standard
-###########
-joelib2.io.types.ChemicalMarkupLanguage.output.symmetryInformations=false
-###########
-
-# PovRay
-# ouput type can be: stick, sphere, ball_and_stick
-joelib2.io.types.POVRay.output=ball_and_stick
-joelib2.io.types.POVRay.atomPropertyColoring=false
-joelib2.io.types.POVRay.atomProperty=Gasteiger_Marsili
-
-# Image writer
-joelib2.gui.render2D.Mol2Image.defaultWidth=500
-joelib2.gui.render2D.Mol2Image.defaultHeight=400
-
-# PDF writer
-joelib2.io.types.PDF.fontSize=10
-joelib2.io.types.PDF.fontOffset=2
-joelib2.io.types.PDF.pageBorder=20
-
-joelib2.temporary.directory.windows=C:\\temp
-joelib2.temporary.directory.linux=/tmp
-
-joelib2.process.types.DescBinning.descriptors2ignore=joelib2/data/plain/desc2ignore.txt
-joelib2.process.types.DescStatistic.descriptors2ignore=joelib2/data/plain/desc2ignore.txt
-joelib2.process.types.DescVarianceNorm.descriptors2ignore=joelib2/data/plain/desc2ignore.txt
-joelib2.feature.data.MolDesc=joelib2.feature.types.counter.descriptors2ignore=joelib2/data/plain/desc2ignore.txt
-joelib2.feature.data.MoleculesDescriptorMatrix.descriptors2ignore=joelib2/data/plain/desc2ignore.txt
-
-joelib2.feature.data.MoleculesDescriptorMatrix.normalizeOnLoad=true
-#joelib2.feature.data.MoleculesDescriptorMatrix.normalizeStatFile=../../datasets/test.sdf
-
-##############################################################################
-# number output (!!!) format
-# import not implemented for locale!=en and/or groupingUsed!=false
-##############################################################################
-
-# initialize the number ouput format !
-# number of '0' means the minimum number of digits to use
-# number of '#' means the maximum number of digits to use
-# in the property file you must use \# to quote the #'s
-# If not used all digits will be used.
-# deviant to the Java standard the exponential terms with E0 are removed.
-
-#wsi.ra.text.DecimalFormatHelper.double.format=0.\#\#\#\#\#E0
-
-# the both following parameters should be used carefully, because
-# the import is not implemented correctly !!!
-# e.g.: en, de
-
-#wsi.ra.text.DecimalFormatHelper.double.locale=en
-#wsi.ra.text.DecimalFormatHelper.double.groupingUsed=false
-
-##############################################################################
-# external processes
-##############################################################################
-joelib2.external.1.name =Title2Data
-joelib2.external.1.representation =joelib2.ext.Title2Data
-joelib2.external.1.descriptionFile =docs/ext/title2Data
-joelib2.external.1.linux =../lib/linux/title2data
-joelib2.external.1.windows =..\lib\windows\title2data.exe
-joelib2.external.1.argument.1 =MOL_TITLE
-
-##############################################################################
-# Features and feature properties
-##############################################################################
-joelib2.feature.addIfNotExist=true
-##############################################
-joelib2.feature.0.representation =joelib2.ring.RingFinderSSSR
-joelib2.feature.1.representation =joelib2.algo.BFS
-joelib2.feature.2.representation =joelib2.algo.DFS
-joelib2.feature.3.representation =joelib2.algo.APropertyBFS
-joelib2.feature.4.representation =joelib2.feature.types.atomlabel.AtomBondOrderSum
-joelib2.feature.5.representation =joelib2.feature.types.atomlabel.AtomElectronAffinity
-joelib2.feature.6.representation =joelib2.feature.types.atomlabel.AtomENAllredRochow
-joelib2.feature.7.representation =joelib2.feature.types.atomlabel.AtomENPauling
-joelib2.feature.8.representation =joelib2.feature.types.atomlabel.AtomENSanderson
-joelib2.feature.9.representation =joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount
-joelib2.feature.10.representation =joelib2.feature.types.atomlabel.AtomFreeElectronsCount
-joelib2.feature.11.representation =joelib2.feature.types.atomlabel.AtomFreeOxygenCount
-joelib2.feature.12.representation =joelib2.feature.types.atomlabel.AtomHeavyValence
-joelib2.feature.13.representation =joelib2.feature.types.atomlabel.AtomHeteroValence
-joelib2.feature.14.representation =joelib2.feature.types.atomlabel.AtomHybridisation
-joelib2.feature.15.representation =joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount
-joelib2.feature.16.representation =joelib2.feature.types.atomlabel.AtomImplicitValence
-joelib2.feature.17.representation =joelib2.feature.types.atomlabel.AtomInAcceptor
-joelib2.feature.18.representation =joelib2.feature.types.atomlabel.AtomInAromaticSystem
-joelib2.feature.19.representation =joelib2.feature.types.atomlabel.AtomInConjEnvironment
-joelib2.feature.20.representation =joelib2.feature.types.atomlabel.AtomInDonAcc
-joelib2.feature.21.representation =joelib2.feature.types.atomlabel.AtomInDonor
-joelib2.feature.22.representation =joelib2.feature.types.atomlabel.AtomInRing
-joelib2.feature.23.representation =joelib2.feature.types.atomlabel.AtomInRingsCount
-joelib2.feature.24.representation =joelib2.feature.types.atomlabel.AtomInTerminalCarbon
-joelib2.feature.25.representation =joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated
-joelib2.feature.26.representation =joelib2.feature.types.atomlabel.AtomIsAmideNitrogen
-joelib2.feature.27.representation =joelib2.feature.types.atomlabel.AtomIsAntiClockwise
-joelib2.feature.28.representation =joelib2.feature.types.atomlabel.AtomIsAromaticNOxide
-joelib2.feature.29.representation =joelib2.feature.types.atomlabel.AtomIsAxial
-joelib2.feature.30.representation =joelib2.feature.types.atomlabel.AtomIsCarbon
-joelib2.feature.31.representation =joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen
-joelib2.feature.32.representation =joelib2.feature.types.atomlabel.AtomIsChiral
-joelib2.feature.33.representation =joelib2.feature.types.atomlabel.AtomIsClockwise
-joelib2.feature.34.representation =joelib2.feature.types.atomlabel.AtomIsElectronegative
-joelib2.feature.35.representation =joelib2.feature.types.atomlabel.AtomIsHalogen
-joelib2.feature.36.representation =joelib2.feature.types.atomlabel.AtomIsHeteroatom
-joelib2.feature.37.representation =joelib2.feature.types.atomlabel.AtomIsHydrogen
-joelib2.feature.38.representation =joelib2.feature.types.atomlabel.AtomIsNegative
-joelib2.feature.39.representation =joelib2.feature.types.atomlabel.AtomIsNitrogen
-joelib2.feature.40.representation =joelib2.feature.types.atomlabel.AtomIsNitroOxygen
-joelib2.feature.41.representation =joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen
-joelib2.feature.42.representation =joelib2.feature.types.atomlabel.AtomIsOxygen
-joelib2.feature.43.representation =joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen
-joelib2.feature.44.representation =joelib2.feature.types.atomlabel.AtomIsPhosphorus
-joelib2.feature.45.representation =joelib2.feature.types.atomlabel.AtomIsPolarHydrogen
-joelib2.feature.46.representation =joelib2.feature.types.atomlabel.AtomIsPositive
-joelib2.feature.47.representation =joelib2.feature.types.atomlabel.AtomIsSulfateOxygen
-joelib2.feature.48.representation =joelib2.feature.types.atomlabel.AtomIsSulfur
-joelib2.feature.49.representation =joelib2.feature.types.atomlabel.AtomIsUnsaturated
-joelib2.feature.50.representation =joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum
-joelib2.feature.51.representation =joelib2.feature.types.atomlabel.AtomMass
-joelib2.feature.52.representation =joelib2.feature.types.atomlabel.AtomPartialCharge
-joelib2.feature.53.representation =joelib2.feature.types.atomlabel.AtomType
-joelib2.feature.54.representation =joelib2.feature.types.atomlabel.AtomValence
-joelib2.feature.55.representation =joelib2.feature.types.atomlabel.AtomValenceSum
-joelib2.feature.56.representation =joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume
-joelib2.feature.57.representation =joelib2.feature.types.atompair.TopologicalAtomPair
-joelib2.feature.58.representation =joelib2.feature.types.bondlabel.BondInAromaticSystem
-joelib2.feature.59.representation =joelib2.feature.types.bondlabel.BondInRing
-joelib2.feature.60.representation =joelib2.feature.types.bondlabel.BondIsAmide
-joelib2.feature.61.representation =joelib2.feature.types.bondlabel.BondIsCarbonyl
-joelib2.feature.62.representation =joelib2.feature.types.bondlabel.BondIsClosure
-joelib2.feature.63.representation =joelib2.feature.types.bondlabel.BondIsEster
-joelib2.feature.64.representation =joelib2.feature.types.bondlabel.BondIsPrimaryAmide
-joelib2.feature.65.representation =joelib2.feature.types.bondlabel.BondIsRotor
-joelib2.feature.66.representation =joelib2.feature.types.bondlabel.BondKekuleType
-joelib2.feature.67.representation =joelib2.feature.types.count.AcidicGroups
-joelib2.feature.68.representation =joelib2.feature.types.count.AliphaticOHGroups
-joelib2.feature.69.representation =joelib2.feature.types.count.AromaticBonds
-joelib2.feature.70.representation =joelib2.feature.types.count.AromaticOHGroups
-joelib2.feature.71.representation =joelib2.feature.types.count.BasicGroups
-joelib2.feature.72.representation =joelib2.feature.types.count.HBA1
-joelib2.feature.73.representation =joelib2.feature.types.count.HBA2
-joelib2.feature.74.representation =joelib2.feature.types.count.HBD1
-joelib2.feature.75.representation =joelib2.feature.types.count.HBD2
-joelib2.feature.76.representation =joelib2.feature.types.count.HeavyBonds
-joelib2.feature.77.representation =joelib2.feature.types.count.HeteroCycles
-joelib2.feature.78.representation =joelib2.feature.types.count.HydrophobicGroups
-joelib2.feature.79.representation =joelib2.feature.types.count.NO2Groups
-joelib2.feature.80.representation =joelib2.feature.types.count.NumberOfAtoms
-joelib2.feature.81.representation =joelib2.feature.types.count.NumberOfB
-joelib2.feature.82.representation =joelib2.feature.types.count.NumberOfBonds
-joelib2.feature.83.representation =joelib2.feature.types.count.NumberOfBr
-joelib2.feature.84.representation =joelib2.feature.types.count.NumberOfC
-joelib2.feature.85.representation =joelib2.feature.types.count.NumberOfCl
-joelib2.feature.86.representation =joelib2.feature.types.count.NumberOfF
-joelib2.feature.87.representation =joelib2.feature.types.count.NumberOfHal
-joelib2.feature.88.representation =joelib2.feature.types.count.NumberOfI
-joelib2.feature.89.representation =joelib2.feature.types.count.NumberOfN
-joelib2.feature.90.representation =joelib2.feature.types.count.NumberOfO
-joelib2.feature.91.representation =joelib2.feature.types.count.NumberOfP
-joelib2.feature.92.representation =joelib2.feature.types.count.NumberOfS
-joelib2.feature.93.representation =joelib2.feature.types.count.OSOGroups
-joelib2.feature.94.representation =joelib2.feature.types.count.SO2Groups
-joelib2.feature.95.representation =joelib2.feature.types.count.SOGroups
-joelib2.feature.96.representation =joelib2.feature.types.APropertyDistanceMatrix
-joelib2.feature.97.representation =joelib2.feature.types.Autocorrelation
-joelib2.feature.98.representation =joelib2.feature.types.BCUT
-joelib2.feature.99.representation =joelib2.feature.types.BurdenEigenvalues
-joelib2.feature.100.representation =joelib2.feature.types.BurdenModifiedEigenvalues
-joelib2.feature.101.representation =joelib2.feature.types.ConjElectroTopolState
-joelib2.feature.102.representation =joelib2.feature.types.ConjugatedTopologicalDistance
-joelib2.feature.103.representation =joelib2.feature.types.DistanceDistanceMatrix
-joelib2.feature.104.representation =joelib2.feature.types.DistanceMatrix
-joelib2.feature.105.representation =joelib2.feature.types.ElectrogeometricalState
-joelib2.feature.106.representation =joelib2.feature.types.ElectrotopologicalState
-joelib2.feature.107.representation =joelib2.feature.types.FractionRotatableBonds
-joelib2.feature.108.representation =joelib2.feature.types.GeomDistanceMatrix
-joelib2.feature.109.representation =joelib2.feature.types.GeometricalDiameter
-joelib2.feature.110.representation =joelib2.feature.types.GeometricalRadius
-joelib2.feature.111.representation =joelib2.feature.types.GeometricalShapeCoefficient
-joelib2.feature.112.representation =joelib2.feature.types.GlobalTopologicalChargeIndex
-joelib2.feature.113.representation =joelib2.feature.types.GraphPotentials
-joelib2.feature.114.representation =joelib2.feature.types.GraphShapeCoefficient
-joelib2.feature.115.representation =joelib2.feature.types.IntrinsicState
-joelib2.feature.116.representation =joelib2.feature.types.KierShape1
-joelib2.feature.117.representation =joelib2.feature.types.KierShape2
-joelib2.feature.118.representation =joelib2.feature.types.KierShape3
-joelib2.feature.119.representation =joelib2.feature.types.LogP
-joelib2.feature.120.representation =joelib2.feature.types.MolarRefractivity
-joelib2.feature.121.representation =joelib2.feature.types.MolecularWeight
-joelib2.feature.122.representation =joelib2.feature.types.PolarSurfaceArea
-j##############################################
-joelib2.feature.123.representation =joelib2.feature.types.RadialDistributionFunction
-joelib2.feature.types.RadialDistributionFunction.minSphericalVolume = 0.2
-joelib2.feature.types.RadialDistributionFunction.maxSphericalVolume = 10.0
-joelib2.feature.types.RadialDistributionFunction.sphericalVolumeResolution = 0.05
-joelib2.feature.types.RadialDistributionFunction.smoothingFactor = 25
-##############################################
-joelib2.feature.124.representation =joelib2.feature.types.RotatableBonds
-joelib2.feature.125.representation =joelib2.feature.types.SMILESMolecule
-joelib2.feature.126.representation =joelib2.feature.types.SSKey3DS
-joelib2.feature.127.representation =joelib2.feature.types.TopologicalDiameter
-joelib2.feature.128.representation =joelib2.feature.types.TopologicalRadius
-joelib2.feature.129.representation =joelib2.feature.types.WeightedBurdenEigenvalues
-joelib2.feature.130.representation =joelib2.feature.types.WeightedBurdenModifiedEigenvalues
-joelib2.feature.131.representation =joelib2.feature.types.ZagrebIndex1
-joelib2.feature.132.representation =joelib2.feature.types.MoleculeHashcode
-joelib2.feature.133.representation =joelib2.feature.types.CharacteristicPolynomialCoefficients
-joelib2.feature.134.representation =joelib2.feature.types.CharacteristicPolynomial
-#joelib2.feature.135.representation =joelib2.feature.types.cfm.CompressedFeatureMatrix
-#joelib2.feature.136.representation =
-#joelib2.feature.137.representation =
-#joelib2.feature.138.representation =
-#joelib2.feature.139.representation =
-#joelib2.feature.140.representation =
-#joelib2.feature.141.representation =
-
-##############################################################################
-# End of JOELib2 properties definitions
-##############################################################################
-
-##############################################################################
-# Start of JTextTools definitions
-##############################################################################
-jtt.docbook.DocBookEquations.latex=/usr/bin/latex
-jtt.docbook.DocBookEquations.dvips=/usr/bin/dvips
-jtt.docbook.DocBookEquations.convert=/usr/bin/convert
-#jtt.docbook.DocBookEquations.latex=C:/Programme/latex/texmf/miktex/bin/latex.exe
-#jtt.docbook.DocBookEquations.dvips=C:/Programme/latex/texmf/miktex/bin/dvips.exe
-#jtt.docbook.DocBookEquations.convert=C:/Programme/ImageMagick/convert.exe
-jtt.docbook.DocBookEquations.fontSize=12
-jtt.docbook.DocBookEquations.bold=true
-jtt.docbook.DocBookEquations.large=true
-jtt.docbook.DocBookEquations.fileExtension=sgml
-
-jtt.docbook.DocBookMolecules.fileExtension=sgml
-
-jtt.docbook.Jade.jade=/usr/bin/jade
-#jtt.docbook.Jade.jade=C:/cygwin/usr/share/sgml/docbook/jade121/jade
-jtt.docbook.Jade.DSSSL.rtf=/usr/share/sgml/docbook/dsssl-stylesheets-1.77/print/docbook.dsl
-jtt.docbook.Jade.DSSSL.html=/usr/share/sgml/docbook/dsssl-stylesheets-1.77/html/docbook.dsl
-jtt.docbook.Jade.SGML.catalg.files=/usr/share/sgml/docbook_4.2/docbook.cat:/usr/share/sgml/jade_dsl/catalog
-jtt.docbook.Jade.index=true
-
-jtt.docbook.DocBookArticles.version=XML V4.2
-jtt.docbook.DocBookArticles.fileExtension=sgml
-jtt.docbook.DocBookArticles.DTD=/usr/share/sgml/docbook_4.2/docbook.dtd
-##############################################################################
-# End of JTextTools definitions
-##############################################################################
diff --git a/java/joelib2/algo/APropertyBFS.class b/java/joelib2/algo/APropertyBFS.class
deleted file mode 100644
index c579574..0000000
--- a/java/joelib2/algo/APropertyBFS.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/BFS.class b/java/joelib2/algo/BFS.class
deleted file mode 100644
index ba1faf0..0000000
--- a/java/joelib2/algo/BFS.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/BFSResult.class b/java/joelib2/algo/BFSResult.class
deleted file mode 100644
index 5b0ae2f..0000000
--- a/java/joelib2/algo/BFSResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/DFS.class b/java/joelib2/algo/DFS.class
deleted file mode 100644
index 2eb3ef6..0000000
--- a/java/joelib2/algo/DFS.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/DFSResult.class b/java/joelib2/algo/DFSResult.class
deleted file mode 100644
index a70c41a..0000000
--- a/java/joelib2/algo/DFSResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/clique/BronKerbosch.class b/java/joelib2/algo/clique/BronKerbosch.class
deleted file mode 100644
index 94ca8ec..0000000
--- a/java/joelib2/algo/clique/BronKerbosch.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/clique/CliqueFinder.class b/java/joelib2/algo/clique/CliqueFinder.class
deleted file mode 100644
index afae197..0000000
--- a/java/joelib2/algo/clique/CliqueFinder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/clique/DFMax.class b/java/joelib2/algo/clique/DFMax.class
deleted file mode 100644
index a17b5f0..0000000
--- a/java/joelib2/algo/clique/DFMax.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/clique/SHIAComparator.class b/java/joelib2/algo/clique/SHIAComparator.class
deleted file mode 100644
index 94b03c8..0000000
--- a/java/joelib2/algo/clique/SHIAComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/clique/Set.class b/java/joelib2/algo/clique/Set.class
deleted file mode 100644
index f8234f9..0000000
--- a/java/joelib2/algo/clique/Set.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/contribution/BasicGroupContributions.class b/java/joelib2/algo/contribution/BasicGroupContributions.class
deleted file mode 100644
index fe247f4..0000000
--- a/java/joelib2/algo/contribution/BasicGroupContributions.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/contribution/GroupContributionPredictor.class b/java/joelib2/algo/contribution/GroupContributionPredictor.class
deleted file mode 100644
index 0a67402..0000000
--- a/java/joelib2/algo/contribution/GroupContributionPredictor.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/contribution/GroupContributions.class b/java/joelib2/algo/contribution/GroupContributions.class
deleted file mode 100644
index 49f32af..0000000
--- a/java/joelib2/algo/contribution/GroupContributions.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/datamining/weka/APWekaHelper.class b/java/joelib2/algo/datamining/weka/APWekaHelper.class
deleted file mode 100644
index 55c4f4d..0000000
--- a/java/joelib2/algo/datamining/weka/APWekaHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/datamining/weka/InstancesHelper.class b/java/joelib2/algo/datamining/weka/InstancesHelper.class
deleted file mode 100644
index 8eed4d0..0000000
--- a/java/joelib2/algo/datamining/weka/InstancesHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/datamining/weka/MolInstance.class b/java/joelib2/algo/datamining/weka/MolInstance.class
deleted file mode 100644
index 3f3ef28..0000000
--- a/java/joelib2/algo/datamining/weka/MolInstance.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/datamining/weka/MolInstances.class b/java/joelib2/algo/datamining/weka/MolInstances.class
deleted file mode 100644
index b56a0dd..0000000
--- a/java/joelib2/algo/datamining/weka/MolInstances.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/datamining/weka/MolInstancesCache.class b/java/joelib2/algo/datamining/weka/MolInstancesCache.class
deleted file mode 100644
index 1ef0d25..0000000
--- a/java/joelib2/algo/datamining/weka/MolInstancesCache.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/datamining/weka/MolSparseInstance.class b/java/joelib2/algo/datamining/weka/MolSparseInstance.class
deleted file mode 100644
index cbcf4fb..0000000
--- a/java/joelib2/algo/datamining/weka/MolSparseInstance.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/AtomDouble.class b/java/joelib2/algo/morgan/AtomDouble.class
deleted file mode 100644
index cb8bcf9..0000000
--- a/java/joelib2/algo/morgan/AtomDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/AtomDoubleComparator.class b/java/joelib2/algo/morgan/AtomDoubleComparator.class
deleted file mode 100644
index 679cc55..0000000
--- a/java/joelib2/algo/morgan/AtomDoubleComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/AtomDoubleParent.class b/java/joelib2/algo/morgan/AtomDoubleParent.class
deleted file mode 100644
index 26841ff..0000000
--- a/java/joelib2/algo/morgan/AtomDoubleParent.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/Morgan.class b/java/joelib2/algo/morgan/Morgan.class
deleted file mode 100644
index 4320356..0000000
--- a/java/joelib2/algo/morgan/Morgan.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/MorganTest.class b/java/joelib2/algo/morgan/MorganTest.class
deleted file mode 100644
index 62a5f96..0000000
--- a/java/joelib2/algo/morgan/MorganTest.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/SingleTieResolver.class b/java/joelib2/algo/morgan/SingleTieResolver.class
deleted file mode 100644
index e4a3e93..0000000
--- a/java/joelib2/algo/morgan/SingleTieResolver.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/TieResolver.class b/java/joelib2/algo/morgan/TieResolver.class
deleted file mode 100644
index db187e8..0000000
--- a/java/joelib2/algo/morgan/TieResolver.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/BasicTieResolver.class b/java/joelib2/algo/morgan/types/BasicTieResolver.class
deleted file mode 100644
index 407417b..0000000
--- a/java/joelib2/algo/morgan/types/BasicTieResolver.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverBO.class b/java/joelib2/algo/morgan/types/SingleTieResolverBO.class
deleted file mode 100644
index f9225b3..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverBO.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverDistance.class b/java/joelib2/algo/morgan/types/SingleTieResolverDistance.class
deleted file mode 100644
index 398a420..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverDistance.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverENGrad.class b/java/joelib2/algo/morgan/types/SingleTieResolverENGrad.class
deleted file mode 100644
index a6f6ae7..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverENGrad.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverElectrons.class b/java/joelib2/algo/morgan/types/SingleTieResolverElectrons.class
deleted file mode 100644
index cd9efa3..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverElectrons.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverElement.class b/java/joelib2/algo/morgan/types/SingleTieResolverElement.class
deleted file mode 100644
index 8cd790f..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverElement.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverGraphPot.class b/java/joelib2/algo/morgan/types/SingleTieResolverGraphPot.class
deleted file mode 100644
index eb12aad..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverGraphPot.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverImpVal.class b/java/joelib2/algo/morgan/types/SingleTieResolverImpVal.class
deleted file mode 100644
index a7e7a06..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverImpVal.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverImpValGrad.class b/java/joelib2/algo/morgan/types/SingleTieResolverImpValGrad.class
deleted file mode 100644
index 605c6f6..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverImpValGrad.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/algo/morgan/types/SingleTieResolverPartCh.class b/java/joelib2/algo/morgan/types/SingleTieResolverPartCh.class
deleted file mode 100644
index e28e0cc..0000000
--- a/java/joelib2/algo/morgan/types/SingleTieResolverPartCh.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/AbstractDataHolder.class b/java/joelib2/data/AbstractDataHolder.class
deleted file mode 100644
index acb9a12..0000000
--- a/java/joelib2/data/AbstractDataHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/AromaticityTyper.class b/java/joelib2/data/AromaticityTyper.class
deleted file mode 100644
index 755e8e9..0000000
--- a/java/joelib2/data/AromaticityTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/AtomTypeConversionHolder.class b/java/joelib2/data/AtomTypeConversionHolder.class
deleted file mode 100644
index baa9f1c..0000000
--- a/java/joelib2/data/AtomTypeConversionHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/AtomTyper.class b/java/joelib2/data/AtomTyper.class
deleted file mode 100644
index ae1f926..0000000
--- a/java/joelib2/data/AtomTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicAromaticityTyper.class b/java/joelib2/data/BasicAromaticityTyper.class
deleted file mode 100644
index 8e1a97b..0000000
--- a/java/joelib2/data/BasicAromaticityTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicAtomTypeConversionHolder.class b/java/joelib2/data/BasicAtomTypeConversionHolder.class
deleted file mode 100644
index cf7f8b4..0000000
--- a/java/joelib2/data/BasicAtomTypeConversionHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicAtomTyper.class b/java/joelib2/data/BasicAtomTyper.class
deleted file mode 100644
index 10b293e..0000000
--- a/java/joelib2/data/BasicAtomTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicElementHolder.class b/java/joelib2/data/BasicElementHolder.class
deleted file mode 100644
index 27bd125..0000000
--- a/java/joelib2/data/BasicElementHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicGroupContributionHolder.class b/java/joelib2/data/BasicGroupContributionHolder.class
deleted file mode 100644
index d4b95d1..0000000
--- a/java/joelib2/data/BasicGroupContributionHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicHybridisationTyper.class b/java/joelib2/data/BasicHybridisationTyper.class
deleted file mode 100644
index 648015e..0000000
--- a/java/joelib2/data/BasicHybridisationTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicImplicitValenceTyper.class b/java/joelib2/data/BasicImplicitValenceTyper.class
deleted file mode 100644
index 12803b5..0000000
--- a/java/joelib2/data/BasicImplicitValenceTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicIsotopeHolder.class b/java/joelib2/data/BasicIsotopeHolder.class
deleted file mode 100644
index ba7d70a..0000000
--- a/java/joelib2/data/BasicIsotopeHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicProtonationModel.class b/java/joelib2/data/BasicProtonationModel.class
deleted file mode 100644
index 4583927..0000000
--- a/java/joelib2/data/BasicProtonationModel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicResidueData.class b/java/joelib2/data/BasicResidueData.class
deleted file mode 100644
index e200342..0000000
--- a/java/joelib2/data/BasicResidueData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicRotorRulesHolder.class b/java/joelib2/data/BasicRotorRulesHolder.class
deleted file mode 100644
index 6e1f4a8..0000000
--- a/java/joelib2/data/BasicRotorRulesHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/BasicTransformationRulesHolder.class b/java/joelib2/data/BasicTransformationRulesHolder.class
deleted file mode 100644
index b32d007..0000000
--- a/java/joelib2/data/BasicTransformationRulesHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/ElementHolder.class b/java/joelib2/data/ElementHolder.class
deleted file mode 100644
index 45d5778..0000000
--- a/java/joelib2/data/ElementHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/GroupContributionHolder.class b/java/joelib2/data/GroupContributionHolder.class
deleted file mode 100644
index 83c7959..0000000
--- a/java/joelib2/data/GroupContributionHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/HybridisationTyper.class b/java/joelib2/data/HybridisationTyper.class
deleted file mode 100644
index 614c06d..0000000
--- a/java/joelib2/data/HybridisationTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/IdentifierExpertSystem.class b/java/joelib2/data/IdentifierExpertSystem.class
deleted file mode 100644
index 553ac2d..0000000
--- a/java/joelib2/data/IdentifierExpertSystem.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/IdentifierHardDependencies.class b/java/joelib2/data/IdentifierHardDependencies.class
deleted file mode 100644
index bebd5f5..0000000
--- a/java/joelib2/data/IdentifierHardDependencies.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/IdentifierSoftDefaultSystem.class b/java/joelib2/data/IdentifierSoftDefaultSystem.class
deleted file mode 100644
index ffb8256..0000000
--- a/java/joelib2/data/IdentifierSoftDefaultSystem.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/IdentifierSoftDependencies.class b/java/joelib2/data/IdentifierSoftDependencies.class
deleted file mode 100644
index d4d0229..0000000
--- a/java/joelib2/data/IdentifierSoftDependencies.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/ImplicitValenceTyper.class b/java/joelib2/data/ImplicitValenceTyper.class
deleted file mode 100644
index d9003a9..0000000
--- a/java/joelib2/data/ImplicitValenceTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/IsotopeHolder.class b/java/joelib2/data/IsotopeHolder.class
deleted file mode 100644
index 0228328..0000000
--- a/java/joelib2/data/IsotopeHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/ProtonationModel.class b/java/joelib2/data/ProtonationModel.class
deleted file mode 100644
index dc7ed46..0000000
--- a/java/joelib2/data/ProtonationModel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/ResidueData.class b/java/joelib2/data/ResidueData.class
deleted file mode 100644
index a8c253a..0000000
--- a/java/joelib2/data/ResidueData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/RotorRulesHolder.class b/java/joelib2/data/RotorRulesHolder.class
deleted file mode 100644
index 6356688..0000000
--- a/java/joelib2/data/RotorRulesHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/TransformationRulesHolder.class b/java/joelib2/data/TransformationRulesHolder.class
deleted file mode 100644
index a07a7d4..0000000
--- a/java/joelib2/data/TransformationRulesHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/images/closeFile.gif b/java/joelib2/data/images/closeFile.gif
deleted file mode 100644
index 246217d..0000000
--- a/java/joelib2/data/images/closeFile.gif
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/images/joe_bws.gif b/java/joelib2/data/images/joe_bws.gif
deleted file mode 100644
index 4e8411d..0000000
--- a/java/joelib2/data/images/joe_bws.gif
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/images/joelib.gif b/java/joelib2/data/images/joelib.gif
deleted file mode 100644
index 66468dd..0000000
--- a/java/joelib2/data/images/joelib.gif
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/images/openFile.gif b/java/joelib2/data/images/openFile.gif
deleted file mode 100644
index c98ea7e..0000000
--- a/java/joelib2/data/images/openFile.gif
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/images/process.gif b/java/joelib2/data/images/process.gif
deleted file mode 100644
index fea3c70..0000000
--- a/java/joelib2/data/images/process.gif
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/images/smarts.gif b/java/joelib2/data/images/smarts.gif
deleted file mode 100644
index 3cbcd91..0000000
--- a/java/joelib2/data/images/smarts.gif
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/data/plain/LogP.contributions b/java/joelib2/data/plain/LogP.contributions
deleted file mode 100644
index 4f4ac68..0000000
--- a/java/joelib2/data/plain/LogP.contributions
+++ /dev/null
@@ -1,169 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-# LopP Atomic Contributions
-# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci., 1999, 39, 868-873.
-# Table below is adapted from above ref. uncommon p- and d-block elements have not been included.
-########################################################################
-;hydrogen
-[*] 0.1125
-[#6] 0.123
-[#1] 0.123
-[O][CX4] -0.2677
-[O]c -0.2677
-[O][#5] -0.2677
-[O][#14] -0.2677
-[O][#15] -0.2677
-[O][#33] -0.2677
-[O][#50] -0.2677
-[#5] -0.2677
-[#14] -0.2677
-[#15] -0.2677
-[#16] -0.2677
-[#50] -0.2677
-[#7] 0.2142
-[O][#7] 0.2142
-[O]C=[#6] 0.298
-[O]C=[#7] 0.298
-[O]C=O 0.298
-[O]C=S 0.298
-[O]O 0.298
-[O]S 0.298
-;heavy
-[*] 0
-[#6] 0.0813
-[CH4] 0.1441
-[CH3]C 0.1441
-[CH2](C)C 0.1441
-[CH](C)(C)C 0
-[C](C)(C)(C)C 0
-[CH3][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2035
-[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2035
-[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2051
-[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] -0.2051
-[C]=[A!#6] -0.2783
-[CH2]=C 0.1551
-[CH1](=C)A 0.1551
-[CH0](=C)(A)A 0.1551
-[C](=C)=C 0.1551
-[CX2]#A 0.0017
-[CH3]c 0.0845
-[CH3][a!#6] -0.1444
-[CH2X4]a -0.0516
-[CHX4]a 0.1193
-[CH0X4]a -0.0967
-[c][#5,#14,#15,#33,#34,#50,#80] -0.5443
-[c][#9] 0
-[c][#17] 0.245
-[c][#35] 0.198
-[c][#53] 0
-[cH] 0.1581
-[c](:a)(:a):a 0.2955
-[c](:a)(:a)-a 0.2713
-[c](:a)(:a)-C 0.136
-[c](:a)(:a)-N 0.4619
-[c](:a)(:a)-O 0.5437
-[c](:a)(:a)-S 0.1893
-[c](:a)(:a)=C -0.8186
-[c](:a)(:a)=N -0.8186
-[c](:a)(:a)=O -0.8186
-[C](=C)(a)A 0.264
-[C](=C)(c)a 0.264
-[CH](=C)a 0.264
-[C]=c 0.264
-[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53] 0.2148
-[#7] -0.4806
-[NH2+0]A -1.019
-[NH+0](A)A -0.7096
-[NH2+0]a -1.027
-[NH+0](A)a -0.5188
-[NH+0](a)a -0.5188
-[NH+0]=A 0.0839
-[NH+0]=a 0.0839
-[N+0](=A)A 0.1836
-[N+0](=A)a 0.1836
-[N+0](=a)A 0.1836
-[N+0](=a)a 0.1836
-[N+0](A)(A)A -0.3187
-[N+0](a)(A)A -0.4458
-[N+0](a)(a)A -0.4458
-[N+0](a)(a)a -0.4458
-[N+0]#A 0.01508
-[NH3+*] -1.95
-[NH2+*] -1.95
-[NH+*] -1.95
-[n+0] -0.3239
-[n+*] -1.119
-[NH0+*](A)(A)(A)A -0.3396
-[NH0+*](=A)(A)A -0.3396
-[NH0+*](=A)(A)a -0.3396
-[NH0+*](=[#6])=[#7] -0.3396
-[N+*]#A 0.2887
-[N-*] 0.2887
-[N+*](=[N-*])=N 0.2887
-[#8] -0.1188
-[o] 0.1552
-[OH] -0.2893
-[OH2] -0.2893
-[O](C)C -0.0684
-[OH0](C)[A!#6] -0.0684
-[OH0]([A!#6])[A!#6] -0.0684
-[O](A)a -0.4195
-[O](a)a -0.4195
-[O]=[#8] 0.0335
-[O]=[#7] 0.0335
-[OX1-*][#7] 0.0335
-[OX1-*][#16] -0.3339
-[OX1-*][#15;#33;#43;#53] -1.189
-[O]=c 0.1788
-[O]=[CH]C -0.1526
-[O]=C(C)C -0.1526
-[O]=[CH0](C)[A;!6] -0.1526
-[O]=[CH]N -0.1526
-[O]=[CH]O -0.1526
-[O]=[CH2] -0.1526
-[O]=[CX2]=O -0.1526
-[O]=[CH]c 0.1129
-[O]=C(C)c 0.1129
-[O]=C(c)c 0.1129
-[O]=[CH0](c)[a!#6] 0.1129
-[O]=[CH0](c)[A!#6] 0.1129
-[O]=[CH0](C)[a!#6] 0.1129
-[O]=C([A!#6])[A!#6] 0.4833
-[O]=C([A!#6])[a!#6] 0.4833
-[O]=C([a!#6])[a!#6] 0.4833
-[O-1]C(=O) -1.326
-[#9-0] 0.4202
-[#17-0] 0.6895
-[#35-0] 0.8456
-[#53-0] 0.8857
-[#9-*] -2.996
-[#17-*] -2.996
-[#35-*] -2.996
-[#53-*] -2.996
-[#53+*] -2.996
-[#15] 0.8612
-[S-0] 0.6482
-[S-*] -0.0024
-[S+*] -0.0024
-[s] 0.6237
-[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] -0.3808
-[Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg] -0.0025 \ No newline at end of file
diff --git a/java/joelib2/data/plain/MR.contributions b/java/joelib2/data/plain/MR.contributions
deleted file mode 100644
index 45a47ff..0000000
--- a/java/joelib2/data/plain/MR.contributions
+++ /dev/null
@@ -1,168 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-# MR Atomic Contributions
-# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci., 1999, 39, 868-873.
-# Table below is adapted from above ref. uncommon p- and d-block elements have not been included.
-########################################################################
-;hydrogen
-[*] 1.112
-[#6] 1.057
-[#1] 1.057
-[O][CX4] 1.395
-[O]c 1.395
-[O][#5] 1.395
-[O][#14] 1.395
-[O][#15] 1.395
-[O][#33] 1.395
-[O][#50] 1.395
-[#5] 1.395
-[#14] 1.395
-[#15] 1.395
-[#16] 1.395
-[#50] 1.395
-[#7] 0.9627
-[O][#7] 0.9627
-[O]C=[#6] 1.805
-[O]C=[#7] 1.805
-[O]C=O 1.805
-[O]C=S 1.805
-[O]O 1.805
-[O]S 1.805
-;heavy
-[*] 0
-[#6] 3.243
-[CH4] 2.503
-[CH3]C 2.503
-[CH2](C)C 2.503
-[CH](C)(C)C 2.433
-[C](C)(C)(C)C 2.433
-[CH3][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
-[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.753
-[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
-[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a] 2.731
-[C]=[A!#6] 5.007
-[CH2]=C 3.513
-[CH1](=C)A 3.513
-[CH0](=C)(A)A 3.513
-[C](=C)=C 3.513
-[CX2]#A 3.888
-[CH3]c 2.464
-[CH3][a!#6] 2.412
-[CH2X4]a 2.488
-[CHX4]a 2.582
-[CH0X4]a 2.576
-[c][#5,#14,#15,#33,#34,#50,#80] 4.041
-[c][#9] 3.257
-[c][#17] 3.564
-[c][#35] 3.18
-[c][#53] 3.104
-[cH] 3.35
-[c](:a)(:a):a 4.346
-[c](:a)(:a)-a 3.904
-[c](:a)(:a)-C 3.509
-[c](:a)(:a)-N 4.067
-[c](:a)(:a)-O 3.853
-[c](:a)(:a)-S 2.673
-[c](:a)(:a)=C 3.135
-[c](:a)(:a)=N 3.135
-[c](:a)(:a)=O 3.135
-[C](=C)(a)A 4.305
-[C](=C)(c)a 4.305
-[CH](=C)a 4.305
-[C]=c 4.305
-[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53] 2.693
-[#7] 2.134
-[NH2+0]A 2.262
-[NH+0](A)A 2.173
-[NH2+0]a 2.827
-[NH+0](A)a 3
-[NH+0](a)a 3
-[NH+0]=A 1.757
-[NH+0]=a 1.757
-[N+0](=A)A 2.428
-[N+0](=A)a 2.428
-[N+0](=a)A 2.428
-[N+0](=a)a 2.428
-[N+0](A)(A)A 1.839
-[N+0](a)(A)A 2.819
-[N+0](a)(a)A 2.819
-[N+0](a)(a)a 2.819
-[N+0]#A 1.725
-[NH3+*] 2.134
-[NH2+*] 2.134
-[NH+*] 2.134
-[n+0] 2.202
-[n+*] 2.134
-[NH0+*](A)(A)(A)A 0.2604
-[NH0+*](=A)(A)A 0.2604
-[NH0+*](=A)(A)a 0.2604
-[NH0+*](=[#6])=[#7] 0.2604
-[N+*]#A 3.359
-[N-*] 3.359
-[N+*](=[N-*])=N 3.359
-[#8] 0.6865
-[o] 1.08
-[OH] 0.8238
-[OH2] 0.8238
-[O](C)C 1.085
-[OH0](C)[A!#6] 1.085
-[OH0]([A!#6])[A!#6] 1.085
-[O](A)a 1.182
-[O](a)a 1.182
-[O]=[#8] 3.367
-[O]=[#7] 3.367
-[OX1-*][#7] 3.367
-[OX1-*][#16] 0.7774
-[OX1-*][#15;#33;#43;#53] 0
-[O]=c 3.135
-[O]=[CH]C 0
-[O]=C(C)C 0
-[O]=[CH0](C)[A;!6] 0
-[O]=[CH]N 0
-[O]=[CH]O 0
-[O]=[CH2] 0
-[O]=[CX2]=O 0
-[O]=[CH]c 0.2215
-[O]=C(C)c 0.2215
-[O]=C(c)c 0.2215
-[O]=[CH0](c)[a!#6] 0.2215
-[O]=[CH0](c)[A!#6] 0.2215
-[O]=[CH0](C)[a!#6] 0.2215
-[O]=C([A!#6])[A!#6] 0.389
-[O]=C([A!#6])[a!#6] 0.389
-[O]=C([a!#6])[a!#6] 0.389
-[O-1]C(=O) 0.6865
-[#9-0] 1.108
-[#17-0] 5.853
-[#35-0] 8.927
-[#53-0] 14.02
-[#9-*] 1.108
-[#17-*] 5.853
-[#35-*] 8.927
-[#53-*] 14.02
-[#53+*] 14.02
-[#15] 6.92
-[S-0] 7.591
-[S-*] 7.365
-[S+*] 7.365
-[s] 6.691
-[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn] -0.3808 \ No newline at end of file
diff --git a/java/joelib2/data/plain/PSA.contributions b/java/joelib2/data/plain/PSA.contributions
deleted file mode 100644
index 56f1597..0000000
--- a/java/joelib2/data/plain/PSA.contributions
+++ /dev/null
@@ -1,68 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-# Atomic Contributions to Polar Surface Area PSA
-# ref. Ertl P., Rohde R., Selzer P., J. Med. Chem. 2000, 43, 3714-3717
-########################################################################
-[*] 0.00
-[N](-*)(-*)-* 3.24
-[N](-*)=* 12.36
-[N]#* 23.79
-[N](-*)(=*)=* 11.68
-[N](=*)#* 13.60
-[N]1(-*)-*-*-1 3.01
-[NH](-*)-* 12.03
-[NH]1-*-*-1 21.94
-[NH]=* 23.85
-[NH2]-* 26.02
-[N+](-*)(-*)(-*)-* 0.00
-[N+](-*)(-*)=* 3.01
-[N+](-*)#* 4.36
-[NH+](-*)(-*)-* 4.44
-[NH+](-*)=* 13.97
-[NH2+](-*)-* 16.61
-[NH2+]=* 25.59
-[NH3+]-* 27.64
-[n](:*):* 12.89
-[n](:*)(:*):* 4.41
-[n](-*)(:*):* 4.93
-[n](=*)(:*):* 8.39
-[nH](:*):* 15.79
-[n+](:*)(:*):* 4.10
-[n+](-*)(:*):* 3.88
-[nH+](:*):* 14.14
-[O](-*)-* 9.23
-[O]1-*-*-1 12.53
-[O]=* 17.07
-[OH]-* 20.23
-[O-]-* 23.06
-[o](:*):* 13.14
-[S](-*)-* 25.30
-[S]=* 32.09
-[S](-*)(-*)=* 19.21
-[S](-*)(-*)(=*)=* 8.38
-[SH]-* 38.80
-[s](:*):* 28.24
-[s](=*)(:*):* 21.70
-[P](-*)(-*)-* 13.59
-[P](-*)=* 34.14
-[P](-*)(-*)(-*)=* 9.81
-[PH](-*)(-*)=* 23.47
diff --git a/java/joelib2/data/plain/aromatic.txt b/java/joelib2/data/plain/aromatic.txt
deleted file mode 100644
index 0d7c9c5..0000000
--- a/java/joelib2/data/plain/aromatic.txt
+++ /dev/null
@@ -1,54 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.4 $
-RELEASE_DATE: $Date: 2005/02/08 20:25:34 $
-
-########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-#PATTERN MIN MAX
-#carbon patterns
-[#6Q2r+,#6Q3r+] 1 1
-[#6r]=@* 1 1
-[#6rQ3]=!@* 1 1
-# external double bonds to hetero atoms contribute no electrons to the
-# aromatic system. This makes sense, because chinoid systems are non-
-# aromatic, e.g. 1,4-Benzochinon
-[#6rQ3]=!@[!#6] 0 0
-[#6rQ3-] 2 2
-
-#nitrogen patterns
-[#7r](-@*)-@* 2 2
-[#7rQ2]=@* 1 1
-[#7Q3+] 1 1
-[#7rQ3]=O 1 1
-[#7Q2-] 2 2
-
-#oxygen patterns
-[#8r] 2 2
-[#8r+] 1 1
-
-#sulfur patterns
-[#16rQ2] 2 2
-[#16rQ2+] 1 1
-[#16rQ3]=!@O 2 2
-
-#other misc patterns
-[#15rQ3] 2 2
-#[#34rQ2] 2 2
-#[#52rQ2] 2 2
-
diff --git a/java/joelib2/data/plain/atomtype.txt b/java/joelib2/data/plain/atomtype.txt
deleted file mode 100644
index 4fd7605..0000000
--- a/java/joelib2/data/plain/atomtype.txt
+++ /dev/null
@@ -1,88 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.3 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-################################################################################
-# #
-# Used to assign the internal atom type to an atom. #
-# It is allowed to use assigned hybridisation patterns here, e.g. [#6^3] #
-# The LAST PATTERN MATCHED is used to assign values. Additions to this file #
-# should be placed in the EXTRA DEFINITIONS section #
-# #
-################################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-[#7^3] N3
-[#7X4+] N3+
-[#7^2] Npl
-[#7^1] N1
-[$(N=*)] N2
-[$([Nr0]C(=[Nr0])[Nr0])] Ng+
-[$([Nr0]=C([Nr0])[Nr0])] Ng+
-[$([NQ1]=C[NQ1])] Ng+
-[$([NQ1]C=[NQ1])] Ng+
-[$(N(O)*)] Nox
-[$(NC=[O,S])] Nam
-[$(N(~[OQ1])~[OQ1])] Ntr
-[n] Nar
-
-[#6^3] C3
-[#6^2] C2
-[$(C(=O)[OQ1])] Cac
-[c] Car
-[#6^1] C1
-[#6+] C+
-[#6-] C-
-
-[#8^3] O3
-[#8^2] O2
-[$(Oa)] O2
-#Uncomment the following 2 lines for correct sybyl atom typing
-[$([OQ2]C=[O,S])] O3 #ester oxygen
-[$(Oa)] O3 #aromatic ether
-[#8-] O-
-[$([#8Q1]~[#6]~[#8Q1])] Oco2
-
-[#15] P
-[#15X4+] P3+
-[#15;$([#15Q4](~[OQ1])(~[OQ1])~[OQ1])] Pac
-[#15;$([#15Q3](~[OQ1])~[OQ1])] Pac
-
-[#16] S3
-[#16Q3+,#16X3+] S3+
-[#16;s,$([SQ1]=*)] S2
-[#16Q4;$(S(=O)(=O))] So2
-[#16Q3;$(S(=O))] Sox
-[#16;$([#16Q4](~[OQ1])(~[OQ1])~[OQ1])] Sac
-[#16;$([#16Q3](~[OQ1])~[OQ1])] Sac
-
-[#5] B2
-[#5Q4] B3
-
-######################## Add Extra Definitions Here ##############################
-
-
-############################# End Extra Definitions ##############################
-
-
-
-
-
-
-
-
diff --git a/java/joelib2/data/plain/desc2ignore.txt b/java/joelib2/data/plain/desc2ignore.txt
deleted file mode 100644
index 141f73e..0000000
--- a/java/joelib2/data/plain/desc2ignore.txt
+++ /dev/null
@@ -1,54 +0,0 @@
-########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-##########
-#HUSKOONEN
-##########
-Entry_Number
-#logS_expected
-#melting_point
-#residue_huuskonen
-##########
-#WANG
-##########
-#predicted_logP
-#parameter1
-#molecule_sum_formula
-##########
-# MISC
-##########
-ID
-id
-SID
-Sid
-#IC50
-##########
-# Yoshida
-##########
-#activity_class
-##########
-# SOL
-##########
-#TRUE_CLASS
-##########
-# HIA
-##########
-#hia_measured
-##########
-# NIPS feature selection challenge
-##########
-true_value \ No newline at end of file
diff --git a/java/joelib2/data/plain/element.txt b/java/joelib2/data/plain/element.txt
deleted file mode 100644
index c48a656..0000000
--- a/java/joelib2/data/plain/element.txt
+++ /dev/null
@@ -1,151 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-# - atomic number (used as an index to the vector as well)
-# - elemental symbol
-# - covalent radii
-# - "bond order radii" (usd in B.O. calc)
-# - van der Waals radii
-# - maximum bond valence
-# - RGB values (used by 2D and Java3D rendering)
-# - IUPAC recommended atomic masses (in amu)
-# - number of electrons
-# - period
-# - group
-# - electronegativity (Allred-Rochow) (missing values set to 0)
-# - electronegativity (Pauling) (missing values set to 0)
-# - electronegativity (Sanderson) (missing values set to 0)
-# - electronaffinity (missing values set to 0)
-# - chemical abstract service (CAS) atom identifier (incomplete)
-#########################################################################
-# Num Symb RCov RChains RBO RVdW Max_Bnd Red Green Blue Mass extEl period group EN_allred_rochow EN_pauling EN_sanderson electroaffinity CAS
-0 Xx 0 0 0 0 0 0.07 0.5 0.7 0 s0 0 0 0 0 0 0 0
-1 H 0.23 0.32 0.33 1.2 1 1 1 1 1.008 s1 1 1 2.2 2.1 2.31 -0.756 1333-74-0
-2 He 0.93 1.6 0.7 1.4 0 0.85 1 1 4.003 s2 1 18 5.5 0 0 0.5 7440-59-7
-3 Li 0.68 0.68 1.23 1.82 1 0.8 0.5 1 6.941 s1 2 1 0.97 1 0.86 -0.618 7439-93-2
-4 Be 0.35 0.352 0.9 1.7 2 0.76 1 0 9.012 s2 2 2 1.47 1.5 1.61 0.5 7440-41-7
-5 B 0.83 0.832 0.82 2.08 3 1 0.71 0.71 10.812 s2p1 2 13 2.01 2 1.88 -0.277 7440-42-8
-6 C 0.68 0.72 0.77 1.95 4 0.5 0.5 0.5 12.011 s2p2 2 14 2.5 2.5 2.47 -1.263 7782-42-5
-#6 C 0.68 0.72 0.77 1.95 4 0 0.63 0.63 12.011 s2p2 2 14 2.5 2.5 2.47 -1.263 7782-42-5
-7 N 0.68 0.68 0.7 1.85 4 0.05 0.05 1 14.007 s2p3 2 15 3.07 2.5 2.93 0.07 7727-37-9
-8 O 0.68 0.68 0.66 1.7 2 1 0.05 0.05 15.999 s2p4 2 16 3.5 3.5 3.46 -1.461
-9 F 0.64 0.64 0.611 1.73 1 0.7 1 1 18.998 s2p5 2 17 4.1 4 3.92 -3.399
-10 Ne 0.7 1.12 0.7 1.54 0 0.7 0.89 0.96 20.18 s2p6 2 18 4.8 0 0 1.2
-11 Na 0.97 0.972 1.54 2.27 1 0.67 0.36 0.95 22.99 s1 3 1 1.01 0.9 0.85 -0.546
-12 Mg 1.1 1.1 1.36 1.73 2 0.54 1 0 24.305 s2 3 2 1.23 1.2 1.42 0.4
-13 Al 1.35 1.352 1.18 2.05 6 0.75 0.65 0.65 26.982 s2p1 3 13 1.47 1.5 1.54 -0.456
-14 Si 1.2 1.2 0.937 2.1 6 0.5 0.6 0.6 28.086 s2p2 3 14 1.74 1.8 1.74 -1.385
-15 P 0.75 1.048 0.89 2.08 5 1 0.5 0 30.974 s2p3 3 15 2.06 2.1 2.16 -0.747
-16 S 1.02 1.02 1.04 2 6 1 1 0.19 32.067 s2p4 3 16 2.44 2.5 2.66 -2.077
-17 Cl 0.99 1 0.997 1.97 1 0.12 0.94 0.12 35.453 s2p5 3 17 2.83 3 3.28 -3.617
-18 Ar 0.7 1.568 1.74 1.88 0 0.5 0.82 0.89 39.948 s2p6 3 18 3.2 0 0 1
-19 K 1.33 1.328 2.03 2.75 1 0.56 0.25 0.83 39.098 s1 4 1 0.91 0.8 0.74 -0.502
-20 Ca 0.99 0.992 1.74 1.973 2 0.24 1 0 40.078 s2 4 2 1.04 1 1.06 0.3
-21 Sc 1.44 1.44 1.44 1.7 6 0.9 0.9 0.9 44.956 s2d1 4 3 1.2 1.3 1.09 0
-22 Ti 1.47 1.472 1.32 1.7 6 0.75 0.76 0.78 47.867 s2d2 4 4 1.32 1.5 1.13 -0.21
-23 V 1.33 1.328 1.22 1.7 6 0.65 0.65 0.67 50.942 s2d3 4 5 1.45 1.6 1.24 -0.52
-24 Cr 1.35 1.352 1.18 1.7 6 0.54 0.6 0.78 51.996 s1d5 4 6 1.56 1.6 1.35 -0.66
-25 Mn 1.35 1.352 1.17 1.7 8 0.61 0.48 0.78 54.938 s2d5 4 7 1.6 1.5 1.47 0
-26 Fe 1.34 1.34 1.17 1.7 6 0.5 0.48 0.78 55.845 s2d6 4 8 1.64 1.8 1.47 -0.25
-27 Co 1.33 1.328 1.16 1.7 6 0.44 0.48 0.78 58.933 s2d7 4 9 1.7 1.9 1.47 -0.73
-28 Ni 1.5 1.5 1.15 1.63 6 0.36 0.48 0.76 58.693 s2d8 4 10 1.75 1.9 1.47 -1.15
-29 Cu 1.52 1.52 1.17 1.4 6 1 0.48 0.38 63.546 s1d10 4 11 1.75 1.9 1.74 -1.226
-30 Zn 1.45 1.448 1.25 1.39 6 0.49 0.5 0.69 65.39 s2d10 4 12 1.66 1.6 1.86 0
-31 Ga 1.22 1.22 1.26 1.87 3 0.76 0.56 0.56 69.723 s2p1 4 13 1.82 1.6 2.1 -0.3
-32 Ge 1.17 1.168 1.188 1.7 4 0.4 0.56 0.56 72.61 s2p2 4 14 2.02 1.8 2.31 -1.244
-33 As 1.21 1.208 1.2 1.85 3 0.74 0.5 0.89 74.922 s2p3 4 15 2.2 2 2.53 -0.8
-34 Se 1.22 1.22 1.17 1.9 2 1 0.63 0 78.96 s2p4 4 16 2.48 2.4 2.76 -2.021
-35 Br 1.21 1.208 1.167 2.1 1 0.65 0.16 0.16 79.904 s2p5 4 17 2.74 2.8 2.96 -3.365
-36 Kr 1.91 1.6 1.91 2.02 0 0.36 0.72 0.82 83.8 s2p6 4 18 2.9 0 2.91 1
-37 Rb 1.47 1.472 2.16 1.7 1 0.44 0.18 0.69 85.468 s1 5 1 0.89 0.8 0.7 -0.486
-38 Sr 1.12 1.12 1.91 1.7 2 0 1 0 87.62 s2 5 2 0.99 1 0.96 0.3
-39 Y 1.78 1.78 1.62 1.7 6 0.58 1 1 88.906 s2d1 5 3 1.11 1.2 0.98 0
-40 Zr 1.56 1.56 1.45 1.7 6 0.58 0.88 0.88 91.224 s2d2 5 4 1.22 1.4 1 -0.52
-41 Nb 1.48 1.48 1.34 1.7 6 0.45 0.76 0.79 92.906 s1d4 5 5 1.23 1.6 1.12 -1.04
-42 Mo 1.47 1.472 1.3 1.7 6 0.33 0.71 0.71 95.94 s1d5 5 6 1.3 1.8 1.24 -1.04
-43 Tc 1.35 1.352 1.27 1.7 6 0.23 0.62 0.62 98 s1d6 5 7 1.36 1.9 1.33 -0.72
-44 Ru 1.4 1.4 1.25 1.7 6 0.14 0.56 0.56 101.07 s1d7 5 8 1.42 2.2 1.4 -1.14
-45 Rh 1.45 1.448 1.25 1.7 6 0.04 0.49 0.55 102.906 s1d8 5 9 1.45 2.2 1.47 -1.24
-46 Pd 1.5 1.5 1.28 1.63 6 0 0.41 0.52 106.42 s0d10 5 10 1.3 2.2 1.57 -0.62
-47 Ag 1.59 1.592 1.34 1.72 6 0.88 0.88 1 107.868 s1d10 5 11 1.42 1.9 1.72 -1.303
-48 Cd 1.69 1.688 1.48 1.58 6 1 0.85 0.56 112.412 s2d10 5 12 1.46 1.7 1.73 0
-49 In 1.63 1.632 1.44 1.93 3 0.65 0.46 0.45 114.818 s2p1 5 13 1.49 1.7 1.88 -0.3
-50 Sn 1.46 1.46 1.385 2.17 4 0.4 0.5 0.5 118.711 s2p2 5 14 1.72 1.8 2.02 -1.254
-51 Sb 1.46 1.46 1.4 2.2 3 0.62 0.39 0.71 121.76 s2p3 5 15 1.82 1.9 2.19 -1.047
-52 Te 1.47 1.472 1.378 2.06 2 0.83 0.48 0 127.6 s2p4 5 16 2.01 2.1 2.34 -1.971
-53 I 1.4 1.4 1.387 2.15 1 0.58 0 0.58 126.904 s2p5 5 17 2.21 2.5 2.5 -3.059
-54 Xe 1.98 1.7 1.98 2.16 0 0.26 0.62 0.69 131.29 s2p6 5 18 2.4 0 2.34 0.8
-55 Cs 1.67 1.672 2.35 1.7 1 0.34 0.09 0.56 132.905 s1 6 1 0.86 0.7 0.69 -0.471
-56 Ba 1.34 1.34 1.98 1.7 2 0 0.79 0 137.328 s2 6 2 0.97 0.9 0.93 0.48
-57 La 1.87 1.872 1.69 1.7 12 0.44 0.83 1 138.906 s2f0d1 6 Lanthanoids 1.08 1.08 1.08 0
-58 Ce 1.83 1.832 1.83 1.7 6 1 1 0.78 140.116 s2f2 6 Lanthanoids 1.08 1.08 1.08 0
-59 Pr 1.82 1.82 1.82 1.7 6 0.85 1 0.78 140.908 s2f3 6 Lanthanoids 1.07 1.07 1.07 0
-60 Nd 1.81 1.808 1.81 1.7 6 0.78 1 0.78 144.24 s2f4 6 Lanthanoids 1.07 1.07 1.07 0
-61 Pm 1.8 1.8 1.8 1.7 6 0.64 1 0.78 145 s2f5 6 Lanthanoids 1.07 1.07 1.07 0
-62 Sm 1.8 1.8 1.8 1.7 6 0.56 1 0.78 150.36 s2f6 6 Lanthanoids 1.07 1.07 1.07 0
-63 Eu 1.99 1.992 1.99 1.7 6 0.38 1 0.78 151.964 s2f7 6 Lanthanoids 1.1 1.1 1.1 0
-64 Gd 1.79 1.792 1.79 1.7 6 0.27 1 0.78 157.25 s2f7d1 6 Lanthanoids 1.11 1.11 1.11 0
-65 Tb 1.76 1.76 1.76 1.7 6 0.19 1 0.78 158.925 s2f9 6 Lanthanoids 1.1 1.1 1.1 0
-66 Dy 1.75 1.752 1.75 1.7 6 0.12 1 0.78 162.5 s2f10 6 Lanthanoids 1.1 1.1 1.1 0
-67 Ho 1.74 1.74 1.74 1.7 6 0 1 0.61 164.93 s2f11 6 Lanthanoids 1.1 1.1 1.1 0
-68 Er 1.73 1.728 1.73 1.7 6 0 0.9 0.46 167.26 s2f12 6 Lanthanoids 1.11 1.11 1.11 0
-69 Tm 1.72 1.72 1.72 1.7 6 0 0.83 0.32 168.934 s2f13 6 Lanthanoids 1.11 1.11 1.11 0
-70 Yb 1.94 1.94 1.94 1.7 6 0 0.75 0.22 173.04 s2f14 6 Lanthanoids 1.06 1.06 1.06 0
-71 Lu 1.72 1.72 1.72 1.7 6 0 0.67 0.14 174.967 s2d1 6 3 1.14 1.14 1.14 0
-72 Hf 1.57 1.568 1.44 1.7 6 0.3 0.76 1 178.49 s2d2 6 4 1.23 1.3 0.98 0
-73 Ta 1.43 1.432 1.34 1.7 6 0.3 0.65 1 180.948 s2d3 6 5 1.33 1.5 1.04 -0.62
-74 W 1.37 1.368 1.3 1.7 6 0.13 0.58 0.84 183.84 s2d4 6 6 1.4 1.7 1.13 -0.62
-75 Re 1.35 1.352 1.28 1.7 6 0.15 0.49 0.67 186.207 s2d5 6 7 1.46 1.9 1.19 -0.16
-76 Os 1.37 1.368 1.26 1.7 6 0.15 0.4 0.59 190.23 s2d6 6 8 1.52 2.2 1.26 -1.14
-77 Ir 1.32 1.32 1.27 1.7 6 0.09 0.33 0.53 192.217 s2d7 6 9 1.55 2.2 1.33 -1.66
-78 Pt 1.5 1.5 1.3 1.72 6 0.96 0.93 0.82 195.078 s1d9 6 10 1.42 2.2 1.36 -2.128
-79 Au 1.5 1.5 1.34 1.66 6 0.8 0.82 0.12 196.967 s1d10 6 11 1.42 2.4 1.72 -2.308
-80 Hg 1.7 1.7 1.49 1.55 6 0.71 0.71 0.76 200.59 s2d10 6 12 1.44 1.9 1.92 0
-81 Tl 1.55 1.552 1.48 1.96 3 0.65 0.33 0.3 204.383 s2p1 6 13 1.44 1.8 1.96 -0.31
-82 Pb 1.54 1.54 1.48 2.02 4 0.34 0.35 0.38 207.2 s2p2 6 14 1.55 1.9 2.01 -1.14
-83 Bi 1.54 1.54 1.45 1.7 3 0.62 0.31 0.71 208.98 s2p3 6 15 1.67 1.9 2.06 -1.14
-84 Po 1.68 1.68 1.46 1.7 2 0.67 0.36 0 209 s2p4 6 16 1.76 2 0 -1.87
-85 At 0.7 1.208 1.45 1.7 1 0.46 0.31 0.27 210 s2p5 6 17 1.96 2.2 0 -2.8
-86 Rn 2.4 1.9 2.4 1.7 0 0.26 0.51 0.59 222 s2p6 6 18 2.1 0 0 0.4
-87 Fr 2 1.8 2 1.7 1 0.26 0 0.4 223 s1 7 1 0.86 0.7 0 -0.46
-88 Ra 1.9 1.432 1.9 1.7 2 0 0.49 0 226 s2 7 2 0.97 0.9 0 0
-89 Ac 1.88 1.18 1.88 1.7 6 0.44 0.67 0.98 227 s2f0d1 7 Actinoids 1 1 1 0
-90 Th 1.79 1.02 1.79 1.7 6 0 0.73 1 232.038 s2f0d2 7 Actinoids 1.11 1.11 1.11 0
-91 Pa 1.61 0.888 1.61 1.7 6 0 0.63 1 231.036 s2f2d1 7 Actinoids 1.14 1.14 1.14 0
-92 U 1.58 0.968 1.58 1.86 6 0 0.56 1 238.029 s2f3d1 7 Actinoids 1.22 1.22 1.22 0
-93 Np 1.55 0.952 1.55 1.7 6 0 0.5 1 237 s2f4d1 7 Actinoids 1.22 1.22 1.22 0
-94 Pu 1.53 0.928 1.53 1.7 6 0 0.42 1 244 s2f6 7 Actinoids 1.22 1.22 1.22 0
-95 Am 1.51 0.9 1.07 1.7 6 0.33 0.36 0.95 243 s2f7 7 Actinoids 1.2 1.2 1.2 0
-96 Cm 0 0.912 0 1.7 6 0.47 0.36 0.89 247 s2f7d1 7 Actinoids 1.2 1.2 1.2 0
-97 Bk 0 0.9 0 1.7 6 0.54 0.31 0.89 247 s2f9 7 Actinoids 1.2 1.2 1.2 0
-98 Cf 0 0.888 0 1.7 6 0.63 0.21 0.83 251 s2f10 7 Actinoids 1.2 1.2 1.2 0
-99 Es 0 0.88 0 1.7 6 0.7 0.12 0.83 252 s2f11 7 Actinoids 1.2 1.2 1.2 0
-100 Fm 0 0.872 0 1.7 6 0.7 0.12 0.73 257 s2f12 7 Actinoids 1.2 1.2 1.2 0
-101 Md 0 0.86 0 1.7 6 0.7 0.05 0.65 258 s2f13 7 Actinoids 1.2 1.2 1.2 0
-102 No 0 0.848 0 1.7 6 0.74 0.05 0.53 259 s2f14 7 Actinoids 1.2 1.2 1.2 0
-103 Lr 0 0.84 0 1.7 6 0.78 0 0.4 262 s2d1 7 3 1.2 1.2 1.2 0
-104 Rf 0 0 0 1.7 6 0.8 0 0.35 261 s2d2 7 4 0 0 0 0
-105 Db 0 0 0 1.7 6 0.82 0 0.31 262 s2d3 7 5 0 0 0 0
-106 Sg 0 0 0 1.7 6 0.85 0 0.27 263 s2d4 7 6 0 0 0 0
-107 Bh 0 0 0 1.7 6 0.88 0 0.22 264 s2d5 7 7 0 0 0 0
-108 Hs 0 0 0 1.7 6 0.9 0 0.18 265 s2d6 7 8 0 0 0 0
-109 Mt 0 0 0 1.7 6 0.92 0 0.15 268 s2d7 7 9 0 0 0 0
-110 Uun 0 0 0 1.7 6 0.95 0 0.11 269 s2d8 7 10 0 0 0 0
diff --git a/java/joelib2/data/plain/hybridisation.txt b/java/joelib2/data/plain/hybridisation.txt
deleted file mode 100644
index bef5a04..0000000
--- a/java/joelib2/data/plain/hybridisation.txt
+++ /dev/null
@@ -1,61 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.3 $
-RELEASE_DATE: $Date: 2005/01/08 22:23:25 $
-
-################################################################################
-# #
-# Used to assign the hybridisation values valence of an atom. #
-# It is NOT allowed to use assigned hybridisation patterns here, e.g. [#6^3] #
-# The LAST PATTERN MATCHED is used to assign values. Additions to this file #
-# should be placed in the EXTRA DEFINITIONS section #
-# #
-################################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-[C] 3 #sp3 carbon
-[c,$(C=*)] 2 #sp2 carbon
-[$([#6]([#8Q1])[#8Q1])] 2 #sp2 carbon
-[$(C#*),$(C(=*)=*)] 1 #sp carbon
-[N] 3 #sp3 nitrogen
-[n,$(N=*),$(N[#6,#7,#8]=,:,#*)] 2 #sp2 nitrogen
-[$(N#*),$([NQ2](=*)=*)] 1 #sp nitrogen
-[O] 3 #sp3 oxygen
-[o,$(O=*),$(O[#6,#7,#8]=,:*)] 2 #sp2 oxygen
-[$([#8Q1][#6][#8Q1])] 2 #sp2 oxygen
-[$(O#*)] 1 #sp oxygen
-[Q4] 3 #any 4 valent atom
-
-[P] 3 #sp3 phosphorus
-[#15;$([PQ1]=*)] 2 #sp2 phosphorus
-[S] 3 #sp3 sulfur
-[#16;s,$([SQ1]=*)] 2 #sp2 sulfur
-[B] 2 #sp2 boron
-[BQ4] 3 #sp3 boron
-
-######################## Add Extra Definitions Here ##############################
-
-
-############################# End Extra Definitions ##############################
-
-
-
-
-
-
-
-
diff --git a/java/joelib2/data/plain/implicitValence.txt b/java/joelib2/data/plain/implicitValence.txt
deleted file mode 100644
index d82bd72..0000000
--- a/java/joelib2/data/plain/implicitValence.txt
+++ /dev/null
@@ -1,94 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.3 $
-RELEASE_DATE: $Date: 2005/01/08 22:23:25 $
-
-########################################################################
-#
-# Used to assign the implicit valence of an atom.
-# It is allowed to use assigned hybridisation patterns here, e.g. [#6^3]
-# The LAST PATTERN MATCHED is used to assign values. Additions to this file
-# should be placed in the EXTRA DEFINITIONS section
-#
-########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-[#6^3] 4
-[#6^2] 3
-[#6^1] 2
-[#6^3-] 3
-[#6^2-] 2
-[c+] 2
-
-[#8^3] 2
-[#8^2] 2
-[$([#8]=*)] 1
-[#8-] 1
-[$([#8Q1]~[#7Q3]~[#8Q1])] 1
-#[$([#8Q1]~[#6]~[#8Q1])] 1
-[$([#8Q1]-[#6]=[#8Q1])] 2
-[$([#8-Q1]-[#6]=[#8Q1])] 1
-
-[N^3] 3
-[N^3+] 4
-[N^2] 3
-[N^2-,N^3-] 2
-[NQ1^1] 1
-[NQ2^1] 2
-[$(N([OQ1])*)] 3
-[$(NC=O)] 3
-[$(N(~[OQ1])~[OQ1])] 3
-[$([Nr0]C=[Nr0])] 3
-[$(N=*)] 2
-#uncomment this line for cansmi testing
-#[$([Nr0]=C[Nr0])] 2
-[$([#7Q1-]=*)] 1
-[n] 2
-[n-] 2
-[n+] 3
-
-[#15Q4] 4
-[#15Q3] 3
-[#15Q2] 3
-[#15Q1^3] 3
-[#15Q1^2] 3
-[$([#15]=[#6])] 2
-[pQ2] 2
-
-[#16Q4] 4
-[#16Q3] 3
-[#16Q2] 2
-[$([#16Q1]-*)] 2
-[#16Q1^2] 1
-[s] 2
-[#16Q1-] 1
-
-[#5] 3
-[as] 3
-
-######################## Add Extra Definitions Here ##############################
-
-
-############################# End Extra Definitions ##############################
-
-
-
-
-
-
-
-
diff --git a/java/joelib2/data/plain/isotope-small.txt b/java/joelib2/data/plain/isotope-small.txt
deleted file mode 100644
index ceffe1f..0000000
--- a/java/joelib2/data/plain/isotope-small.txt
+++ /dev/null
@@ -1,137 +0,0 @@
-##############################################################################
-# #
-# Open Babel file: isotope-small.txt #
-# #
-# Copyright (c) 2002-2003 by Geoffrey R. Hutchison #
-# Part of the Open Babel package, under the GNU General Public License (GPL)#
-# #
-# Small isotope table with most frequently-used isotopes (as default data) #
-# (GRH currently trimmed up to atomic # 40 and #100+) #
-# #
-# This file has a series of lines, one for each element #
-# (i.e. line 0 = neutron, line 1 = hydrogen, line 2 = helium, etc.) #
-# Each line: Atomic #, 0 then exact mass of most abundant isotope #
-# then a list of isotopes as int, float pairs corresponding to masses #
-# #
-# CAUTION: Masses have been zero-padded to 6 decimal places #
-# (we don't currently have a math package that can deal with sig. fig.) #
-# so trailing zeros may not be significant and/or useful #
-# #
-# Values are compiled from "The 1995 update to the atomic mass evaluation" #
-# by G.Audi and A.H.Wapstra #
-# Nuclear Physics A595 vol. 4 p.409-480, December 25, 1995. #
-# as made available in the mass_rmd.mas95 file #
-# #
-# Currently: 110 lines (neutron, H to Mt) #
-# #
-##############################################################################
-0 0 0.000000 1 1.008664
-1 0 1.007825 1 1.007825 2 2.014101 3 3.016049
-2 0 4.002603 3 3.016029 4 4.002603 5 5.012220 6 6.018888 7 7.028030 8 8.033922 9 9.043820 10 10.052400
-3 0 7.016004 5 5.012540 6 6.015122 7 7.016004 8 8.022486 9 9.026789 10 10.035481 11 11.043796
-4 0 9.012182 6 6.019726 7 7.016929 8 8.005305 9 9.012182 10 10.013533 11 11.021658 12 12.026921 14 14.042820
-5 0 11.009305 7 7.029920 8 8.024606 9 9.013328 10 10.012937 11 11.009305 12 12.014352 13 13.017780 14 14.025404 15 15.031097 17 17.046930 19 19.063730
-6 0 12.000000 8 8.037675 9 9.031040 10 10.016853 11 11.011433 12 12.000000 13 13.003354 14 14.003241 15 15.010599 16 16.014701 17 17.022584 18 18.026760 19 19.035250 20 20.040320
-7 0 14.003074 12 12.018613 13 13.005738 14 14.003074 15 15.000108 16 16.006101 17 17.008450 18 18.014082 19 19.017027 20 20.023370 21 21.027090 22 22.034440 23 23.040510
-8 0 15.994914 12 12.034405 13 13.024810 14 14.008595 15 15.003065 16 15.994914 17 16.999131 18 17.999160 19 19.003579 20 20.004076 21 21.008655 22 22.009970 23 23.015690 24 24.020370
-9 0 18.998403 15 15.018010 16 16.011466 17 17.002095 18 18.000937 19 18.998403 20 19.999981 21 20.999948 22 22.002999 23 23.003570 24 24.008100 25 25.012090 26 26.019630 27 27.026890
-10 0 19.992440 16 16.025757 17 17.017700 18 18.005697 19 19.001879 20 19.992440 21 20.993846 22 21.991385 23 22.994467 24 23.993615 25 24.997790 26 26.000460 27 27.007620 28 28.012110 29 29.019350
-11 0 22.989769 19 19.013879 20 20.007348 21 20.997655 22 21.994436 23 22.989769 24 23.990963 25 24.989954 26 25.992590 27 26.994010 28 27.998890 29 29.002810 30 30.009230 31 31.013600 32 32.019650 33 33.027390 34 34.034900 35 35.044180
-12 0 23.985041 20 20.018863 21 21.011714 22 21.999574 23 22.994124 24 23.985041 25 24.985837 26 25.982593 27 26.984340 28 27.983876 29 28.988550 30 29.990460 31 30.996550 32 31.999150 33 33.005590
-13 0 26.981538 22 22.019520 23 23.007265 24 23.999941 25 24.990428 26 25.986891 27 26.981538 28 27.981910 29 28.980444 30 29.982960 31 30.983946 32 31.988120 33 32.990870 34 33.996930 35 34.999940 36 36.006350
-14 0 27.976926 22 22.034530 24 24.011546 25 25.004107 26 25.992330 27 26.986704 28 27.976926 29 28.976494 30 29.973770 31 30.975363 32 31.974148 33 32.978001 34 33.978576 35 34.984580 36 35.986690 37 36.993000 38 37.995980 39 39.002300
-15 0 30.973761 26 26.011780 27 26.999190 28 27.992312 29 28.981801 30 29.978313 31 30.973761 32 31.973907 33 32.971725 34 33.973636 35 34.973314 36 35.978260 37 36.979610 38 37.984470 39 38.986420 40 39.991050 41 40.994800 42 42.000090
-16 0 31.972070 27 27.018800 28 28.004370 29 28.996610 30 29.984903 31 30.979554 32 31.972070 33 32.971458 34 33.967866 35 34.969032 36 35.967080 37 36.971125 38 37.971163 39 38.975140 40 39.975470 41 40.980030 42 41.981490 43 42.986600 44 43.988320
-17 0 34.968852 31 30.992420 32 31.985689 33 32.977451 34 33.973761 35 34.968852 36 35.968306 37 36.965902 38 37.968010 39 38.968007 40 39.970420 41 40.970650 42 41.973170 43 42.974200 44 43.978540 45 44.979700 46 45.984120 47 46.987950
-18 0 39.962383 31 31.012130 32 31.997660 33 32.989930 34 33.980270 35 34.975256 36 35.967546 37 36.966775 38 37.962732 39 38.964313 40 39.962383 41 40.964500 42 41.963050 43 42.965670 44 43.965365 45 44.968090 46 45.968090 47 46.972190
-19 0 38.963706 35 34.988012 36 35.981293 37 36.973376 38 37.969080 39 38.963706 40 39.963998 41 40.961825 42 41.962403 43 42.960716 44 43.961560 45 44.960700 46 45.961976 47 46.961678 48 47.965513 49 48.967450 50 49.972780 51 50.976380 52 51.982610 53 52.987120 54 53.993990
-20 0 39.962591 35 35.004770 36 35.993090 37 36.985872 38 37.976319 39 38.970717 40 39.962591 41 40.962278 42 41.958618 43 42.958766 44 43.955481 45 44.956185 46 45.953692 47 46.954546 48 47.952534 49 48.955673 50 49.957518 51 50.961470 52 51.965100 53 52.970050
-21 0 44.955910 40 39.977964 41 40.969251 42 41.965516 43 42.961151 44 43.959403 45 44.955910 46 45.955170 47 46.952408 48 47.952235 49 48.950024 50 49.952187 51 50.953603 52 51.956650 53 52.959240 54 53.963000 55 54.967430
-22 0 47.947947 39 39.001320 40 39.990500 41 40.983130 42 41.973032 43 42.968523 44 43.959690 45 44.958124 46 45.952629 47 46.951763 48 47.947947 49 48.947870 50 49.944792 51 50.946616 52 51.946898 53 52.949730 54 53.950870 55 54.955120 56 55.957990 57 56.962900 58 57.966110
-23 0 50.943963 43 42.980650 44 43.974400 45 44.965782 46 45.960199 47 46.954906 48 47.952254 49 48.948516 50 49.947162 51 50.943963 52 51.944779 53 52.944343 54 53.946444 55 54.947240 56 55.950360 57 56.952360 58 57.956650 59 58.959300 60 59.964500 61 60.967410
-24 0 51.940511 43 42.997710 44 43.985470 45 44.979160 46 45.968362 47 46.962907 48 47.954036 49 48.951341 50 49.946049 51 50.944771 52 51.940511 53 52.940653 54 53.938884 55 54.940844 56 55.940645 57 56.943750 58 57.944250 59 58.948630 60 59.949730 61 60.954090 62 61.955800 63 62.961860
-25 0 54.938049 46 45.986720 47 46.976100 48 47.968870 49 48.959623 50 49.954244 51 50.948215 52 51.945570 53 52.941294 54 53.940363 55 54.938049 56 55.938909 57 56.938287 58 57.939990 59 58.940450 60 59.943190 61 60.944460 62 61.947970 63 62.949810 64 63.953730 65 64.956100 66 65.960820
-26 0 55.934942 46 46.000810 47 46.992890 48 47.980560 49 48.973610 50 49.962990 51 50.956825 52 51.948117 53 52.945312 54 53.939614 55 54.938298 56 55.934942 57 56.935398 58 57.933280 59 58.934880 60 59.934077 61 60.936749 62 61.936770 63 62.940120 64 63.940870 65 64.944940 66 65.945980 67 66.950000 68 67.952510 69 68.957700
-27 0 58.933200 50 49.981540 51 50.970720 52 51.963590 53 52.954225 54 53.948464 55 54.942003 56 55.939843 57 56.936296 58 57.935757 59 58.933200 60 59.933822 61 60.932479 62 61.934054 63 62.933615 64 63.935814 65 64.936485 66 65.939830 67 66.940610 68 67.944360 69 68.945200 70 69.949810 71 70.951730
-28 0 57.935347 51 50.987720 52 51.975680 53 52.968460 54 53.957910 55 54.951336 56 55.942136 57 56.939800 58 57.935347 59 58.934351 60 59.930790 61 60.931060 62 61.928348 63 62.929672 64 63.927969 65 64.930088 66 65.929115 67 66.931570 68 67.931845 69 68.935180 70 69.936140 71 70.940000 72 71.941300 73 72.946080 74 73.947910
-29 0 62.929601 55 54.966050 56 55.958560 57 56.949216 58 57.944540 59 58.939504 60 59.937368 61 60.933462 62 61.932587 63 62.929601 64 63.929767 65 64.927793 66 65.928873 67 66.927750 68 67.929640 69 68.929425 70 69.932409 71 70.932620 72 71.935520 73 72.936490 74 73.940200 75 74.941700 76 75.945990 77 76.947950 78 77.952810 79 78.955280
-30 0 63.929146 57 56.964910 58 57.954600 59 58.949270 60 59.941832 61 60.939514 62 61.934334 63 62.933215 64 63.929146 65 64.929245 66 65.926036 67 66.927130 68 67.924847 69 68.926553 70 69.925325 71 70.927727 72 71.926861 73 72.929780 74 73.929460 75 74.932940 76 75.933390 77 76.937090 78 77.938570 79 78.942680 80 79.944410 81 80.950480
-31 0 68.925581 61 60.949170 62 61.944180 63 62.939140 64 63.936838 65 64.932739 66 65.931592 67 66.928204 68 67.927983 69 68.925581 70 69.926028 71 70.924705 72 71.926369 73 72.925170 74 73.926940 75 74.926501 76 75.928930 77 76.929280 78 77.931660 79 78.932920 80 79.936590 81 80.937750 82 81.943160 83 82.946870 84 83.952340
-32 0 73.921178 61 60.963790 62 61.954650 63 62.949640 64 63.941570 65 64.939440 66 65.933850 67 66.932738 68 67.928097 69 68.927972 70 69.924250 71 70.924954 72 71.922076 73 72.923459 74 73.921178 75 74.922859 76 75.921402 77 76.923548 78 77.922853 79 78.925400 80 79.925445 81 80.928820 82 81.929550 83 82.934510 84 83.937310 85 84.942690
-33 0 74.921596 65 64.949480 66 65.944370 67 66.939190 68 67.936790 69 68.932280 70 69.930930 71 70.927115 72 71.926753 73 72.923825 74 73.923929 75 74.921596 76 75.922393 77 76.920647 78 77.921829 79 78.920948 80 79.922578 81 80.922133 82 81.924500 83 82.924980 84 83.929060 85 84.931810 86 85.936230 87 86.939580
-34 0 79.916521 65 64.964660 67 66.950090 68 67.941870 69 68.939560 70 69.933500 71 70.932270 72 71.927112 73 72.926767 74 73.922476 75 74.922523 76 75.919214 77 76.919914 78 77.917309 79 78.918499 80 79.916521 81 80.917992 82 81.916700 83 82.919119 84 83.918465 85 84.922240 86 85.924271 87 86.928520 88 87.931420 89 88.936020 90 89.939420 91 90.945370
-35 0 78.918337 69 68.950180 70 69.944620 71 70.939250 72 71.936500 73 72.931790 74 73.929891 75 74.925776 76 75.924542 77 76.921380 78 77.921146 79 78.918337 80 79.918530 81 80.916291 82 81.916805 83 82.915180 84 83.916504 85 84.915608 86 85.918797 87 86.920711 88 87.924070 89 88.926390 90 89.930630 91 90.933970 92 91.939260 93 92.943100 94 93.948680
-36 0 83.911507 71 70.950510 72 71.941910 73 72.938930 74 73.933260 75 74.931034 76 75.925948 77 76.924668 78 77.920386 79 78.920083 80 79.916378 81 80.916592 82 81.913484 83 82.914136 84 83.911507 85 84.912527 86 85.910610 87 86.913354 88 87.914447 89 88.917630 90 89.919524 91 90.923440 92 91.926153 93 92.931270 94 93.934360 95 94.939840 97 96.948560
-37 0 84.911789 74 73.944470 75 74.938569 76 75.935071 77 76.930407 78 77.928141 79 78.923997 80 79.922519 81 80.918994 82 81.918208 83 82.915112 84 83.914385 85 84.911789 86 85.911167 87 86.909183 88 87.911319 89 88.912280 90 89.914809 91 90.916534 92 91.919725 93 92.922033 94 93.926407 95 94.929319 96 95.934284 97 96.937340 98 97.941700 99 98.945420 100 99.949870 101 100.953200 102 101.959210
-38 0 87.905614 76 75.941610 77 76.937760 78 77.932179 79 78.929707 80 79.924525 81 80.923213 82 81.918401 83 82.917555 84 83.913425 85 84.912933 86 85.909262 87 86.908879 88 87.905614 89 88.907452 90 89.907737 91 90.910210 92 91.911030 93 92.914022 94 93.915360 95 94.919358 96 95.921680 97 96.926149 98 97.928471 99 98.933320 100 99.935350 101 100.940520 102 101.943020
-39 0 88.905847 78 77.943500 79 78.937350 80 79.934340 81 80.929130 82 81.926790 83 82.922350 84 83.920390 85 84.916427 86 85.914888 87 86.910877 88 87.909503 89 88.905847 90 89.907151 91 90.907303 92 91.908947 93 92.909582 94 93.911594 95 94.912824 96 95.915898 97 96.918131 98 97.922220 99 98.924635 100 99.927760 101 100.930310 102 101.933560
-40 0 89.904703 80 79.940550 81 80.936820 82 81.931090 83 82.928650 84 83.923250 85 84.921470 86 85.916470 87 86.914817 88 87.910226 89 88.908889 90 89.904703 91 90.905645 92 91.905040 93 92.906475 94 93.906315 95 94.908042 96 95.908276 97 96.910951 98 97.912746 99 98.916511 100 99.917760 101 100.921140 102 101.922980 103 102.926600 104 103.928780 105 104.933050
-41 0 92.906377 82 81.943130 83 82.936700 84 83.933570 85 84.927910 86 85.925040 87 86.920360 88 87.917960 89 88.913500 90 89.911264 91 90.906991 92 91.907193 93 92.906377 94 93.907283 95 94.906835 96 95.908100 97 96.908097 98 97.910331 99 98.911618 100 99.914181 101 100.915252 102 101.918040 103 102.919140 104 103.922460 105 104.923930 106 105.928190 107 106.930310
-42 0 97.905407 84 83.940090 85 84.936590 86 85.930700 87 86.927330 88 87.921953 89 88.919481 90 89.913936 91 90.911751 92 91.906810 93 92.906812 94 93.905087 95 94.905841 96 95.904678 97 96.906021 98 97.905407 99 98.907711 100 99.907477 101 100.910347 102 101.910297 103 102.913200 104 103.913760 105 104.916970 106 105.918134 107 106.921690 108 107.923580 109 108.927810 110 109.929730
-43 0 97.907216 86 85.942880 87 86.936530 88 87.932830 89 88.927540 90 89.923560 91 90.918430 92 91.915260 93 92.910248 94 93.909656 95 94.907656 96 95.907871 97 96.906365 98 97.907216 99 98.906254 100 99.907657 101 100.907314 102 101.909213 103 102.909179 104 103.911440 105 104.911660 106 105.914355 107 106.915080 108 107.918480 109 108.919630 110 109.923390 111 110.925050 112 111.929240 113 112.931330
-44 0 101.904349 88 87.940420 89 88.936110 90 89.929780 91 90.926380 92 91.920120 93 92.917050 94 93.911360 95 94.910413 96 95.907598 97 96.907555 98 97.905287 99 98.905939 100 99.904219 101 100.905582 102 101.904349 103 102.906323 104 103.905430 105 104.907750 106 105.907327 107 106.909910 108 107.910190 109 108.913200 110 109.913970 111 110.917560 112 111.918550 113 112.922540 114 113.924000 115 114.928310
-45 0 102.905504 90 89.942870 91 90.936550 92 91.931980 93 92.925740 94 93.921700 95 94.915900 96 95.914518 97 96.911340 98 97.910716 99 98.908132 100 99.908117 101 100.906164 102 101.906843 103 102.905504 104 103.906655 105 104.905692 106 105.907285 107 106.906751 108 107.908730 109 108.908736 110 109.910950 111 110.911660 112 111.914610 113 112.915420 114 113.918850 115 114.920120 116 115.923710 117 116.925350
-46 0 105.903483 92 91.940420 93 92.935910 94 93.928770 95 94.924690 96 95.918220 97 96.916480 98 97.912721 99 98.911768 100 99.908505 101 100.908289 102 101.905608 103 102.906087 104 103.904035 105 104.905084 106 105.903483 107 106.905128 108 107.903894 109 108.905954 110 109.905152 111 110.907640 112 111.907313 113 112.910150 114 113.910365 115 114.913680 116 115.914160 117 116.917840 118 117.918980 119 118.922680 120 119.924030
-47 0 106.905093 94 93.942780 95 94.935480 96 95.930680 97 96.924000 98 97.921760 99 98.917600 100 99.916070 101 100.912800 102 101.912000 103 102.908972 104 103.908628 105 104.906528 106 105.906666 107 106.905093 108 107.905954 109 108.904756 110 109.906110 111 110.905295 112 111.907004 113 112.906566 114 113.908808 115 114.908760 116 115.911360 117 116.911680 118 117.914580 119 118.915670 120 119.918790 121 120.919850 122 121.923320 123 122.924900 124 123.928530
-48 0 113.903358 97 96.934940 98 97.927580 99 98.925010 100 99.920230 101 100.918680 102 101.914780 103 102.913419 104 103.909848 105 104.909468 106 105.906458 107 106.906614 108 107.904183 109 108.904986 110 109.903006 111 110.904182 112 111.902757 113 112.904400 114 113.903358 115 114.905431 116 115.904755 117 116.907218 118 117.906914 119 118.909920 120 119.909851 121 120.912980 122 121.913500 123 122.917000 124 123.917650 125 124.921250 126 125.922350 127 126.926430 128 127.927760 129 128.932260 130 129.933980
-49 0 114.903878 99 98.934610 100 99.931150 101 100.926560 102 101.924710 103 102.919914 104 103.918340 105 104.914673 106 105.913461 107 106.910292 108 107.909720 109 108.907154 110 109.907169 111 110.905111 112 111.905533 113 112.904061 114 113.904917 115 114.903878 116 115.905260 117 116.904516 118 117.906355 119 118.905846 120 119.907960 121 120.907849 122 121.910280 123 122.910439 124 123.913180 125 124.913600 126 125.916460 127 126.917340 128 127.920170 129 128.921660 130 129.924850 131 130.926770 132 131.932920 133 132.938340 134 133.944660
-50 0 119.902196 100 99.938950 101 100.936060 102 101.930490 103 102.928130 104 103.923190 105 104.921390 106 105.916880 107 106.915670 108 107.911970 109 108.911287 110 109.907853 111 110.907735 112 111.904821 113 112.905173 114 113.902782 115 114.903346 116 115.901744 117 116.902954 118 117.901606 119 118.903309 120 119.902196 121 120.904236 122 121.903440 123 122.905721 124 123.905274 125 124.907784 126 125.907654 127 126.910351 128 127.910535 129 128.913440 130 129.913850 131 130.916920 132 131.917744 133 132.923810 134 133.928460
-51 0 120.903818 106 105.928760 107 106.924150 108 107.922160 109 108.918136 110 109.916760 111 110.913210 112 111.912395 113 112.909378 114 113.909100 115 114.906599 116 115.906797 117 116.904840 118 117.905532 119 118.903946 120 119.905074 121 120.903818 122 121.905175 123 122.904215 124 123.905937 125 124.905248 126 125.907250 127 126.906915 128 127.909167 129 128.909150 130 129.911546 131 130.911950 132 131.914413 133 132.915240 134 133.920550 135 134.925170 136 135.930660
-52 0 129.906222 106 105.937700 107 106.935040 108 107.929490 109 108.927460 110 109.922410 111 110.921120 112 111.917060 113 112.915930 114 113.912060 115 114.911580 116 115.908420 117 116.908634 118 117.905825 119 118.906408 120 119.904020 121 120.904930 122 121.903047 123 122.904273 124 123.902819 125 124.904424 126 125.903305 127 126.905217 128 127.904461 129 128.906596 130 129.906222 131 130.908521 132 131.908524 133 132.910940 134 133.911540 135 134.916450 136 135.920100 137 136.925320 138 137.929220
-53 0 126.904468 108 107.943290 109 108.938190 110 109.935210 111 110.930280 112 111.927970 113 112.923640 114 113.921850 115 114.917920 116 115.916740 117 116.913650 118 117.913380 119 118.910180 120 119.910048 121 120.907366 122 121.907592 123 122.905598 124 123.906211 125 124.904624 126 125.905619 127 126.904468 128 127.905805 129 128.904987 130 129.906674 131 130.906124 132 131.907995 133 132.907806 134 133.909877 135 134.910050 136 135.914660 137 136.917873 138 137.922380 139 138.926090 140 139.931210 141 140.934830 142 141.940180
-54 0 131.904154 110 109.944480 111 110.941630 112 111.935670 113 112.933380 114 113.928150 115 114.926540 116 115.921740 117 116.920560 118 117.916570 119 118.915550 120 119.912150 121 120.911386 122 121.908550 123 122.908471 124 123.905895 125 124.906398 126 125.904269 127 126.905180 128 127.903530 129 128.904779 130 129.903507 131 130.905081 132 131.904154 133 132.905906 134 133.905394 135 134.907207 136 135.907220 137 136.911563 138 137.913990 139 138.918787 140 139.921640 141 140.926650 142 141.929700 143 142.934890 144 143.938230 145 144.943670
-55 0 132.905447 112 111.950330 113 112.944540 114 113.941420 115 114.935940 116 115.932910 117 116.928640 118 117.926555 119 118.922371 120 119.920678 121 120.917184 122 121.916122 123 122.912990 124 123.912246 125 124.909725 126 125.909448 127 126.907418 128 127.907748 129 128.906063 130 129.906706 131 130.905460 132 131.906430 133 132.905447 134 133.906713 135 134.905972 136 135.907306 137 136.907084 138 137.911011 139 138.913358 140 139.917277 141 140.920044 142 141.924292 143 142.927330 144 143.932030 145 144.935390 146 145.940160 147 146.943860 148 147.948900
-56 0 137.905241 117 116.938860 119 118.931050 120 119.926050 121 120.924490 122 121.920260 123 122.918850 124 123.915088 125 124.914620 126 125.911244 127 126.911120 128 127.908309 129 128.908674 130 129.906310 131 130.906931 132 131.905056 133 132.906002 134 133.904503 135 134.905683 136 135.904570 137 136.905821 138 137.905241 139 138.908835 140 139.910599 141 140.914406 142 141.916448 143 142.920617 144 143.922940 145 144.926920 146 145.930110 147 146.933990 148 147.937680 149 148.942460
-57 0 138.906348 120 119.938070 122 121.930710 123 122.926240 124 123.924530 125 124.920670 126 125.919370 127 126.916160 128 127.915450 129 128.912670 130 129.912320 131 130.910110 132 131.910110 133 132.908400 134 133.908490 135 134.906971 136 135.907650 137 136.906470 138 137.907107 139 138.906348 140 139.909473 141 140.910957 142 141.914074 143 142.916059 144 143.919590 145 144.921640 146 145.925700 147 146.927820 148 147.932190 149 148.934370
-58 0 139.905434 123 122.935510 124 123.930520 125 124.928540 126 125.924100 127 126.922750 128 127.918870 129 128.918090 130 129.914690 131 130.914420 132 131.911490 133 132.911550 134 133.909030 135 134.909146 136 135.907140 137 136.907780 138 137.905986 139 138.906647 140 139.905434 141 140.908271 142 141.909240 143 142.912381 144 143.913643 145 144.917230 146 145.918690 147 146.922510 148 147.924390 149 148.928290 150 149.930230 151 150.934040 152 151.936380
-59 0 140.907648 124 123.942960 126 125.935310 127 126.930830 128 127.928800 129 128.924860 130 129.923380 131 130.920060 132 131.919120 133 132.916200 134 133.915670 135 134.913140 136 135.912650 137 136.910680 138 137.910749 139 138.908932 140 139.909071 141 140.907648 142 141.910040 143 142.910812 144 143.913301 145 144.914507 146 145.917590 147 146.918980 148 147.922180 149 148.923791 150 149.927000 151 150.928230 152 151.931600 153 152.933650 154 153.937390
-60 0 141.907719 127 126.940500 128 127.935390 129 128.933250 130 129.928780 131 130.927100 132 131.923120 133 132.922210 134 133.918650 135 134.918240 136 135.915020 137 136.914640 138 137.911930 139 138.911920 140 139.909310 141 140.909605 142 141.907719 143 142.909810 144 143.910083 145 144.912569 146 145.913112 147 146.916096 148 147.916889 149 148.920144 150 149.920887 151 150.923825 152 151.924680 153 152.927695 154 153.929480 155 154.932630 156 155.935200
-61 0 144.912744 130 129.940450 132 131.933750 133 132.929720 134 133.928490 135 134.924620 136 135.923450 137 136.920710 138 137.919450 139 138.916760 140 139.915800 141 140.913607 142 141.912950 143 142.910928 144 143.912586 145 144.912744 146 145.914692 147 146.915134 148 147.917468 149 148.918329 150 149.920979 151 150.921203 152 151.923490 153 152.924113 154 153.926550 155 154.928100 156 155.931060 157 156.933200 158 157.936690
-62 0 151.919728 131 130.945890 133 132.938730 134 133.934020 135 134.932350 136 135.928300 137 136.927050 138 137.923540 139 138.922302 140 139.918991 141 140.918469 142 141.915193 143 142.914624 144 143.911995 145 144.913406 146 145.913037 147 146.914893 148 147.914818 149 148.917180 150 149.917271 151 150.919928 152 151.919728 153 152.922094 154 153.922205 155 154.924636 156 155.925526 157 156.928350 158 157.929990 159 158.933200 160 159.935140
-63 0 152.921226 134 133.946320 135 134.941720 136 135.939500 137 136.935210 138 137.933450 139 138.929840 140 139.928080 141 140.924890 142 141.923400 143 142.920287 144 143.918774 145 144.916261 146 145.917200 147 146.916741 148 147.918154 149 148.917926 150 149.919698 151 150.919846 152 151.921740 153 152.921226 154 153.922975 155 154.922889 156 155.924751 157 156.925419 158 157.927840 159 158.929084 160 159.931970 161 160.933680 162 161.937040
-64 0 157.924101 137 136.944650 138 137.939970 139 138.938080 140 139.933950 141 140.932210 142 141.928230 143 142.926740 144 143.922790 145 144.921690 146 145.918305 147 146.919089 148 147.918110 149 148.919336 150 149.918655 151 150.920344 152 151.919788 153 152.921746 154 153.920862 155 154.922619 156 155.922120 157 156.923957 158 157.924101 159 158.926385 160 159.927051 161 160.929666 162 161.930981 163 162.933990 164 163.935860
-65 0 158.925343 140 139.945540 141 140.941160 142 141.938860 143 142.934750 144 143.932530 145 144.928880 146 145.927180 147 146.924037 148 147.924300 149 148.923242 150 149.923654 151 150.923098 152 151.924070 153 152.923431 154 153.924690 155 154.923500 156 155.924744 157 156.924021 158 157.925410 159 158.925343 160 159.927164 161 160.927566 162 161.929480 163 162.930644 164 163.933350 165 164.934880
-66 0 163.929171 141 140.951190 142 141.946270 143 142.943830 144 143.939070 145 144.936950 146 145.932720 147 146.930880 148 147.927180 149 148.927334 150 149.925580 151 150.926180 152 151.924714 153 152.925761 154 153.924422 155 154.925749 156 155.924278 157 156.925461 158 157.924405 159 158.925736 160 159.925194 161 160.926930 162 161.926795 163 162.928728 164 163.929171 165 164.931700 166 165.932803 167 166.935650 168 167.937230 169 168.940300
-67 0 164.930319 144 143.951640 146 145.944100 147 146.939840 148 147.937270 149 148.933790 150 149.933350 151 150.931681 152 151.931740 153 152.930195 154 153.930596 155 154.929079 156 155.929710 157 156.928190 158 157.928950 159 158.927709 160 159.928726 161 160.927852 162 161.929092 163 162.928730 164 163.930231 165 164.930319 166 165.932281 167 166.933126 168 167.935500 169 168.936868 170 169.939610 171 170.941460 172 171.944820
-68 0 165.930290 147 146.949310 148 147.944440 149 148.942170 150 149.937760 151 150.937460 152 151.935080 153 152.935093 154 153.932777 155 154.933200 156 155.931020 157 156.931950 158 157.929910 159 158.930681 160 159.929080 161 160.930001 162 161.928775 163 162.930029 164 163.929197 165 164.930723 166 165.930290 167 166.932045 168 167.932368 169 168.934588 170 169.935460 171 170.938026 172 171.939352 173 172.942400 174 173.944340
-69 0 168.934211 146 145.966500 147 146.961080 148 147.957550 149 148.952650 150 149.949670 151 150.945430 152 151.944300 153 152.942028 154 153.941420 155 154.939192 156 155.939010 157 156.936760 158 157.937000 159 158.934810 160 159.935090 161 160.933400 162 161.933970 163 162.932648 164 163.933451 165 164.932432 166 165.933553 167 166.932849 168 167.934170 169 168.934211 170 169.935798 171 170.936426 172 171.938396 173 172.939600 174 173.942160 175 174.943830 176 175.946990
-70 0 173.938858 151 150.955250 152 151.950170 153 152.949210 154 153.946240 155 154.945790 156 155.942850 157 156.942660 158 157.939858 159 158.940150 160 159.937560 161 160.937850 162 161.935750 163 162.936270 164 163.934520 165 164.935398 166 165.933880 167 166.934947 168 167.933894 169 168.935187 170 169.934759 171 170.936322 172 171.936377 173 172.938206 174 173.938858 175 174.941272 176 175.942568 177 176.945257 178 177.946643 179 178.950170 180 179.952330
-71 0 174.940767 150 149.972670 151 150.967150 152 151.963610 153 152.958690 154 153.957100 155 154.954230 156 155.952910 157 156.950102 158 157.949170 159 158.946620 160 159.946020 161 160.943540 162 161.943220 163 162.941200 164 163.941220 165 164.939610 166 165.939760 167 166.938310 168 167.938700 169 168.937649 170 169.938472 171 170.937910 172 171.939082 173 172.938927 174 173.940333 175 174.940767 176 175.942682 177 176.943755 178 177.945951 179 178.947324 180 179.949880 181 180.951970 182 181.955210 183 182.957570
-72 0 179.946548 154 153.964250 155 154.962760 156 155.959250 157 156.958130 158 157.954650 159 158.954000 160 159.950710 161 160.950330 162 161.947203 163 162.947060 164 163.944420 165 164.944540 166 165.942250 167 166.942600 168 167.940630 169 168.941160 170 169.939650 171 170.940490 172 171.939460 173 172.940650 174 173.940040 175 174.941503 176 175.941401 177 176.943220 178 177.943697 179 178.945815 180 179.946548 181 180.949099 182 181.950553 183 182.953530 184 183.955450 185 184.958780
-73 0 180.947996 156 155.971690 157 156.968150 158 157.966370 159 158.962910 160 159.961360 161 160.958370 162 161.957150 163 162.954320 164 163.953570 165 164.950820 166 165.950470 167 166.947970 168 167.947790 169 168.945920 170 169.946090 171 170.944460 172 171.944740 173 172.943540 174 173.944170 175 174.943650 176 175.944740 177 176.944472 178 177.945750 179 178.945934 180 179.947466 181 180.947996 182 181.950152 183 182.951373 184 183.954009 185 184.955559 186 185.958550
-74 0 183.950932 158 157.973940 159 158.972280 160 159.968370 161 160.967090 162 161.963340 163 162.962530 164 163.958980 165 164.958340 166 165.955020 167 166.954670 168 167.951860 169 168.951760 170 169.949290 171 170.949460 172 171.947420 173 172.947830 174 173.946160 175 174.946770 176 175.945590 177 176.946620 178 177.945850 179 178.947072 180 179.946706 181 180.948198 182 181.948206 183 182.950224 184 183.950932 185 184.953420 186 185.954362 187 186.957158 188 187.958487 189 188.961910 190 189.963180
-75 0 186.955750 160 159.981490 161 160.977660 162 161.975710 163 162.971970 164 163.970320 165 164.967050 166 165.965800 167 166.962560 168 167.961610 169 168.958830 170 169.958160 171 170.955550 172 171.955290 173 172.953060 174 173.953110 175 174.951390 176 175.951570 177 176.950270 178 177.950850 179 178.949980 180 179.950790 181 180.950065 182 181.951210 183 182.950821 184 183.952524 185 184.952955 186 185.954987 187 186.955750 188 187.958112 189 188.959228 190 189.961820 191 190.963124 192 191.965960
-76 0 191.961479 162 161.983820 163 162.982050 164 163.977930 165 164.976480 166 165.972530 167 166.971550 168 167.967830 169 168.967080 170 169.963570 171 170.963040 172 171.960080 173 172.959790 174 173.957120 175 174.957080 176 175.954950 177 176.955050 178 177.953350 179 178.953950 180 179.952350 181 180.953270 182 181.952186 183 182.953110 184 183.952491 185 184.954043 186 185.953838 187 186.955747 188 187.955836 189 188.958144 190 189.958445 191 190.960928 192 191.961479 193 192.964148 194 193.965179 195 194.968120 196 195.969620
-77 0 192.962924 166 165.985510 167 166.981540 168 167.979970 169 168.976390 170 169.975030 171 170.971780 172 171.970640 173 172.967710 174 173.966800 175 174.964280 176 175.963510 177 176.961170 178 177.961080 179 178.959150 180 179.959250 181 180.957640 182 181.958130 183 182.956810 184 183.957390 185 184.956590 186 185.957951 187 186.957361 188 187.958852 189 188.958716 190 189.960590 191 190.960591 192 191.962602 193 192.962924 194 193.965076 195 194.965977 196 195.968380 197 196.969636 198 197.972280
-78 0 194.964774 168 167.988040 169 168.986420 170 169.982330 171 170.981250 172 171.977380 173 172.976500 174 173.972811 175 174.972280 176 175.969000 177 176.968450 178 177.965710 179 178.965480 180 179.963220 181 180.963180 182 181.961270 183 182.961730 184 183.959900 185 184.960750 186 185.959430 187 186.960560 188 187.959396 189 188.960832 190 189.959930 191 190.961685 192 191.961035 193 192.962985 194 193.962664 195 194.964774 196 195.964935 197 196.967323 198 197.967876 199 198.970576 200 199.971424 201 200.974500 202 201.975740
-79 0 196.966552 172 171.990110 173 172.986400 174 173.984920 175 174.981550 176 175.980270 177 176.977220 178 177.975980 179 178.973410 180 179.972400 181 180.969950 182 181.969620 183 182.967620 184 183.967470 185 184.965810 186 185.966000 187 186.964560 188 187.965090 189 188.963890 190 189.964699 191 190.963650 192 191.964810 193 192.964132 194 193.965339 195 194.965018 196 195.966551 197 196.966552 198 197.968225 199 198.968748 200 199.970720 201 200.971641 202 201.973790 203 202.975137 204 203.977710 205 204.979610
-80 0 201.970626 175 174.991410 176 175.987410 177 176.986340 178 177.982476 179 178.981780 180 179.978320 181 180.977810 182 181.974750 183 182.974560 184 183.971900 185 184.971980 186 185.969460 187 186.969790 188 187.967560 189 188.968130 190 189.966280 191 190.967060 192 191.965570 193 192.966644 194 193.965382 195 194.966640 196 195.965815 197 196.967195 198 197.966752 199 198.968262 200 199.968309 201 200.970285 202 201.970626 203 202.972857 204 203.973476 205 204.976056 206 205.977499 207 206.982580 208 207.985940
-81 0 204.974412 179 178.991470 182 181.985610 183 182.982700 184 183.981760 185 184.979100 186 185.978550 187 186.976170 188 187.975920 189 188.973690 190 189.973790 191 190.971890 192 191.972140 193 192.970550 194 193.971050 195 194.969650 196 195.970520 197 196.969540 198 197.970470 199 198.969810 200 199.970945 201 200.970804 202 201.972091 203 202.972329 204 203.973849 205 204.974412 206 205.976095 207 206.977408 208 207.982005 209 208.985349 210 209.990066
-82 0 207.976636 182 181.992676 183 182.991930 184 183.988200 185 184.987580 186 185.984300 187 186.984030 188 187.981060 189 188.980880 190 189.978180 191 190.978200 192 191.975760 193 192.976080 194 193.973970 195 194.974470 196 195.972710 197 196.973380 198 197.971980 199 198.972910 200 199.971816 201 200.972850 202 201.972144 203 202.973375 204 203.973029 205 204.974467 206 205.974449 207 206.975881 208 207.976636 209 208.981075 210 209.984173 211 210.988731 212 211.991887 213 212.996500 214 213.999798
-83 0 208.980383 187 186.993460 188 187.992170 189 188.989510 190 189.988520 191 190.986050 192 191.985370 193 192.983060 194 193.982750 195 194.980750 196 195.980610 197 196.978930 198 197.979020 199 198.977580 200 199.978140 201 200.976970 202 201.977670 203 202.976868 204 203.977805 205 204.977375 206 205.978483 207 206.978455 208 207.979727 209 208.980383 210 209.984105 211 210.987258 212 211.991272 213 212.994375 214 213.998699 215 215.001830 216 216.006200
-84 0 208.982416 192 191.991520 193 192.991100 194 193.988280 195 194.988050 196 195.985510 197 196.985570 198 197.983340 199 198.983600 200 199.981740 201 200.982210 202 201.980700 203 202.981410 204 203.980307 205 204.981170 206 205.980465 207 206.981578 208 207.981231 209 208.982416 210 209.982857 211 210.986637 212 211.988852 213 212.992843 214 213.995186 215 214.999415 216 216.001905 217 217.006250 218 218.008965
-85 0 209.987131 196 195.995700 197 196.993290 198 197.992750 199 198.990630 200 199.990290 201 200.988490 202 201.988450 203 202.986850 204 203.987260 205 204.986040 206 205.986600 207 206.985776 208 207.986583 209 208.986159 210 209.987131 211 210.987481 212 211.990735 213 212.992921 214 213.996356 215 214.998641 216 216.002409 217 217.004710 218 218.008681 219 219.011300 220 220.015300 221 221.018140 222 222.022330 223 223.025340
-86 0 222.017570 198 197.998780 199 198.998310 200 199.995680 201 200.995540 202 201.993220 203 202.993320 204 203.991370 205 204.991670 206 205.990160 207 206.990730 208 207.989631 209 208.990380 210 209.989680 211 210.990585 212 211.990689 213 212.993868 214 213.995346 215 214.998729 216 216.000258 217 217.003915 218 218.005586 219 219.009475 220 220.011384 221 221.015460 222 222.017570 223 223.021790 224 224.024090 225 225.028440 226 226.030890 227 227.035410 228 228.038080
-87 0 223.019730 201 201.003990 202 202.003290 203 203.001050 204 204.000590 205 204.998660 206 205.998490 207 206.996860 208 207.997130 209 208.995920 210 209.996398 211 210.995529 212 211.996195 213 212.996175 214 213.998955 215 215.000326 216 216.003188 217 217.004616 218 218.007563 219 219.009241 220 220.012313 221 221.014246 222 222.017544 223 223.019730 224 224.023240 225 225.025607 226 226.029340 227 227.031830 228 228.035720 229 229.038430 230 230.042510 231 231.045410 232 232.049650
-88 0 226.025402 206 206.003780 207 207.003730 208 208.001780 209 209.001940 210 210.000450 211 211.000890 212 211.999783 213 213.000350 214 214.000091 215 215.002704 216 216.003518 217 217.006306 218 218.007124 219 219.010069 220 220.011015 221 221.013908 222 222.015362 223 223.018497 224 224.020202 225 225.023604 226 226.025402 227 227.029170 228 228.031064 229 229.034820 230 230.037080 231 231.041220 232 232.043690 233 233.048000 234 234.050550
-89 0 227.027747 207 207.012090 208 208.011490 209 209.009570 210 210.009260 211 211.007650 212 212.007810 213 213.006570 214 214.006890 215 215.006450 216 216.008721 217 217.009333 218 218.011630 219 219.012400 220 220.014750 221 221.015580 222 222.017829 223 223.019126 224 224.021708 225 225.023221 226 226.026090 227 227.027747 228 228.031014 229 229.032930 230 230.036030 231 231.038550 232 232.042020 233 233.044550 234 234.048420
-90 0 232.038050 212 212.012920 213 213.012960 214 214.011450 215 215.011730 216 216.011051 217 217.013070 218 218.013268 219 219.015520 220 220.015733 221 221.018171 222 222.018454 223 223.020795 224 224.021459 225 225.023941 226 226.024891 227 227.027699 228 228.028731 229 229.031755 230 230.033126 231 231.036297 232 232.038050 233 233.041576 234 234.043595 235 235.047500 236 236.049710 237 237.053890
-91 0 231.035878 215 215.019100 216 216.019110 217 217.018290 218 218.020010 219 219.019880 220 220.021880 221 221.021860 222 222.023730 223 223.023960 224 224.025610 225 225.026120 226 226.027933 227 227.028793 228 228.031037 229 229.032089 230 230.034533 231 231.035878 232 232.038582 233 233.040240 234 234.043302 235 235.045440 236 236.048680 237 237.051140 238 238.054500
-92 0 238.050782 218 218.023490 219 219.024920 220 220.024710 221 221.026350 222 222.026070 223 223.027720 224 224.027590 225 225.029380 226 226.029340 227 227.031140 228 228.031366 229 229.033496 230 230.033927 231 231.036289 232 232.037146 233 233.039628 234 234.040945 235 235.043923 236 236.045561 237 237.048724 238 238.050782 239 239.054287 240 240.056586 241 241.060330 242 242.062930
-93 0 237.048167 226 226.035130 227 227.034960 228 228.036180 229 229.036250 230 230.037810 231 231.038230 232 232.040100 233 233.040730 234 234.042889 235 235.044055 236 236.046560 237 237.048167 238 238.050940 239 239.052931 240 240.056169 241 241.058250 242 242.061640
-94 0 244.064198 228 228.038730 229 229.040140 230 230.039646 231 231.041260 232 232.041179 233 233.042990 234 234.043305 235 235.045282 236 236.046048 237 237.048403 238 238.049553 239 239.052156 240 240.053807 241 241.056845 242 242.058736 243 243.061997 244 244.064198 245 245.067739 246 246.070198
-95 0 243.061372 232 232.046590 234 234.047790 237 237.049970 238 238.051980 239 239.053018 240 240.055288 241 241.056822 242 242.059543 243 243.061372 244 244.064279 245 245.066445 246 246.069768 247 247.072090
-96 0 247.070347 236 236.051410 237 237.052890 238 238.053020 239 239.054950 240 240.055519 241 241.057646 242 242.058829 243 243.061382 244 244.062746 245 245.065485 246 246.067217 247 247.070347 248 248.072342 249 249.075947 250 250.078351 251 251.082278
-97 0 247.070299 238 238.058270 242 242.062050 243 243.063002 244 244.065168 245 245.066355 246 246.068670 247 247.070299 248 248.073080 249 249.074980 250 250.078311 251 251.080753
-98 0 251.079580 239 239.062580 240 240.062300 241 241.063720 242 242.063690 243 243.065420 244 244.065990 245 245.068040 246 246.068798 247 247.070992 248 248.072178 249 249.074847 250 250.076400 251 251.079580 252 252.081620 253 253.085127 254 254.087316 255 255.091040
-99 0 252.082970 243 243.069630 244 244.070970 245 245.071320 246 246.072970 247 247.073650 248 248.075460 249 249.076410 250 250.078650 251 251.079984 252 252.082970 253 253.084818 254 254.088016 255 255.090266 256 256.093590
-100 0 257.095099 242 242.073430 243 243.074510 244 244.074080 245 245.075380 246 246.075280 247 247.076820 248 248.077184 249 249.079020 250 250.079515 251 251.081566 252 252.082460 253 253.085176 254 254.086848 255 255.089955 256 256.091767 257 257.095099 258 258.097070 259 259.100590
-101 0 258.098425 247 247.081800 248 248.082910 249 249.083000 250 250.084490 251 251.084920 252 252.086630 253 253.087280 254 254.089730 255 255.091075 256 256.094050 257 257.095535 258 258.098425 259 259.100500 260 260.103650
-102 0 259.101020 250 250.087490 251 251.088960 252 252.088966 253 253.090650 254 254.090949 255 255.093232 256 256.094276 257 257.096850 258 258.098200 259 259.101020 262 262.107520
-103 0 262.109690 253 253.095260 254 254.096590 255 255.096770 256 256.098760 257 257.099610 258 258.101880 259 259.102990 260 260.105570 261 261.106940 262 262.109690
-104 0 261.108750 253 253.100680 254 254.100170 255 255.101490 256 256.101180 257 257.103070 258 258.103570 259 259.105630 260 260.106430 261 261.108750 262 262.109920 263 263.112540
-105 0 262.114150 255 255.107400 257 257.107860 258 258.109440 259 259.109720 260 260.111430 261 261.112110 262 262.114150 263 263.115080
-106 0 263.118310 259 259.114650 260 260.114440 261 261.116200 263 263.118310 265 265.121070 266 266.121930
-107 0 264.124730 261 261.121800 262 262.123010 264 264.124730
-108 0 265.130000 263 263.128710 264 264.128410 265 265.130000
-109 0 268.138820 266 266.137940 268 268.138820
diff --git a/java/joelib2/data/plain/isotope.txt b/java/joelib2/data/plain/isotope.txt
deleted file mode 100644
index 8310b4d..0000000
--- a/java/joelib2/data/plain/isotope.txt
+++ /dev/null
@@ -1,151 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright OpenBabel: Geoffrey R. Hutchison
-# 2002,2003
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-#
-# This file has a series of lines, one for each element
-# (i.e. line 0 = neutron, line 1 = hydrogen, line 2 = helium, etc.)
-# Each line: Atomic #, 0 then exact mass of most abundant isotope
-# then a list of isotopes as int, float pairs corresponding to masses
-#
-# CAUTION: Masses have been zero-padded to 9 decimal places
-# (we don't currently have a math package that can deal with sig. fig.)
-# so trailing zeros may not be significant and/or useful
-#
-# Values are compiled from "The 1995 update to the atomic mass evaluation"
-# by G.Audi and A.H.Wapstra
-# Nuclear Physics A595 vol. 4 p.409-480, December 25, 1995.
-# as made available in the mass_rmd.mas95 file
-#
-# Currently: 110 lines (neutron, H to Mt)
-#
-########################################################################
-0 0 0.000000000 1 1.008664915
-1 0 1.007825032 1 1.007825032 2 2.014101778 3 3.016049268 4 4.027830000 5 5.039540000 6 6.044940000
-2 0 4.002603250 3 3.016029310 4 4.002603250 5 5.012220000 6 6.018888100 7 7.028030000 8 8.033922000 9 9.043820000 10 10.052400000
-3 0 7.016004000 4 4.027180000 5 5.012540000 6 6.015122300 7 7.016004000 8 8.022486700 9 9.026789100 10 10.035481000 11 11.043796000 12 12.053780000
-4 0 9.012182100 5 5.040790000 6 6.019726000 7 7.016929200 8 8.005305090 9 9.012182100 10 10.013533700 11 11.021658000 12 12.026921000 13 13.036130000 14 14.042820000
-5 0 11.009305500 7 7.029920000 8 8.024606700 9 9.013328800 10 10.012937000 11 11.009305500 12 12.014352100 13 13.017780300 14 14.025404000 15 15.031097000 16 16.039810000 17 17.046930000 18 18.056170000 19 19.063730000
-6 0 12.000000000 8 8.037675000 9 9.031040100 10 10.016853100 11 11.011433800 12 12.000000000 13 13.003354838 14 14.003241988 15 15.010599300 16 16.014701000 17 17.022584000 18 18.026760000 19 19.035250000 20 20.040320000 21 21.049340000 22 22.056450000
-7 0 14.003074005 10 10.042620000 11 11.026800000 12 12.018613200 13 13.005738580 14 14.003074005 15 15.000108898 16 16.006101400 17 17.008450000 18 18.014082000 19 19.017027000 20 20.023370000 21 21.027090000 22 22.034440000 23 23.040510000 24 24.050500000
-8 0 15.994914622 12 12.034405000 13 13.024810000 14 14.008595290 15 15.003065400 16 15.994914622 17 16.999131500 18 17.999160400 19 19.003579000 20 20.004076200 21 21.008655000 22 22.009970000 23 23.015690000 24 24.020370000 25 25.029140000 26 26.037750000
-9 0 18.998403200 14 14.036080000 15 15.018010000 16 16.011466000 17 17.002095240 18 18.000937700 19 18.998403200 20 19.999981320 21 20.999948900 22 22.002999000 23 23.003570000 24 24.008100000 25 25.012090000 26 26.019630000 27 27.026890000 28 28.035670000 29 29.043260000
-10 0 19.992440176 16 16.025757000 17 17.017700000 18 18.005697100 19 19.001879800 20 19.992440176 21 20.993846740 22 21.991385510 23 22.994467340 24 23.993615000 25 24.997790000 26 26.000460000 27 27.007620000 28 28.012110000 29 29.019350000 30 30.023870000 31 31.033110000 32 32.039910000
-11 0 22.989769670 18 18.027180000 19 19.013879000 20 20.007348000 21 20.997655100 22 21.994436800 23 22.989769670 24 23.990963330 25 24.989954400 26 25.992590000 27 26.994010000 28 27.998890000 29 29.002810000 30 30.009230000 31 31.013600000 32 32.019650000 33 33.027390000 34 34.034900000 35 35.044180000
-12 0 23.985041900 20 20.018863000 21 21.011714000 22 21.999574100 23 22.994124900 24 23.985041900 25 24.985837020 26 25.982593040 27 26.984340740 28 27.983876700 29 28.988550000 30 29.990460000 31 30.996550000 32 31.999150000 33 33.005590000 34 34.009070000 35 35.017490000 36 36.022450000 37 37.031240000
-13 0 26.981538440 21 21.028040000 22 22.019520000 23 23.007265000 24 23.999941000 25 24.990428600 26 25.986891660 27 26.981538440 28 27.981910180 29 28.980444800 30 29.982960000 31 30.983946000 32 31.988120000 33 32.990870000 34 33.996930000 35 34.999940000 36 36.006350000 37 37.010310000 38 38.016900000 39 39.021900000
-14 0 27.976926533 22 22.034530000 23 23.025520000 24 24.011546000 25 25.004107000 26 25.992330000 27 26.986704760 28 27.976926533 29 28.976494720 30 29.973770220 31 30.975363270 32 31.974148100 33 32.978001000 34 33.978576000 35 34.984580000 36 35.986690000 37 36.993000000 38 37.995980000 39 39.002300000 40 40.005800000 41 41.012700000 42 42.016100000
-15 0 30.973761510 24 24.034350000 25 25.020260000 26 26.011780000 27 26.999190000 28 27.992312000 29 28.981801400 30 29.978313800 31 30.973761510 32 31.973907160 33 32.971725300 34 33.973636000 35 34.973314200 36 35.978260000 37 36.979610000 38 37.984470000 39 38.986420000 40 39.991050000 41 40.994800000 42 42.000090000 43 43.003310000 44 44.009880000 45 45.015140000 46 46.023830000
-16 0 31.972070690 26 26.027880000 27 27.018800000 28 28.004370000 29 28.996610000 30 29.984903000 31 30.979554400 32 31.972070690 33 32.971458500 34 33.967866830 35 34.969032140 36 35.967080880 37 36.971125720 38 37.971163000 39 38.975140000 40 39.975470000 41 40.980030000 42 41.981490000 43 42.986600000 44 43.988320000 45 44.994820000 46 45.999570000 47 47.007620000 48 48.012990000 49 49.022010000
-17 0 34.968852710 28 28.028510000 29 29.014110000 30 30.004770000 31 30.992420000 32 31.985689000 33 32.977451800 34 33.973761970 35 34.968852710 36 35.968306950 37 36.965902600 38 37.968010550 39 38.968007700 40 39.970420000 41 40.970650000 42 41.973170000 43 42.974200000 44 43.978540000 45 44.979700000 46 45.984120000 47 46.987950000 48 47.994850000 49 48.999890000 50 50.007730000 51 51.013530000
-18 0 39.962383123 30 30.021560000 31 31.012130000 32 31.997660000 33 32.989930000 34 33.980270000 35 34.975256700 36 35.967546280 37 36.966775900 38 37.962732200 39 38.964313000 40 39.962383123 41 40.964500800 42 41.963050000 43 42.965670000 44 43.965365000 45 44.968090000 46 45.968090000 47 46.972190000 48 47.975070000 49 48.982180000 50 49.985940000 51 50.993240000 52 51.998170000 53 53.006230000
-19 0 38.963706900 32 32.021920000 33 33.007260000 34 33.998410000 35 34.988012000 36 35.981293000 37 36.973376910 38 37.969080100 39 38.963706900 40 39.963998670 41 40.961825970 42 41.962403100 43 42.960716000 44 43.961560000 45 44.960700000 46 45.961976000 47 46.961678000 48 47.965513000 49 48.967450000 50 49.972780000 51 50.976380000 52 51.982610000 53 52.987120000 54 53.993990000 55 54.999390000
-20 0 39.962591200 34 34.014120000 35 35.004770000 36 35.993090000 37 36.985872000 38 37.976319000 39 38.970717700 40 39.962591200 41 40.962278300 42 41.958618300 43 42.958766800 44 43.955481100 45 44.956185900 46 45.953692800 47 46.954546500 48 47.952534000 49 48.955673000 50 49.957518000 51 50.961470000 52 51.965100000 53 52.970050000 54 53.974680000 55 54.980550000 56 55.985790000 57 56.992360000
-21 0 44.955910200 36 36.014920000 37 37.003050000 38 37.994700000 39 38.984790000 40 39.977964000 41 40.969251300 42 41.965516800 43 42.961151000 44 43.959403000 45 44.955910200 46 45.955170300 47 46.952408000 48 47.952235000 49 48.950024000 50 49.952187000 51 50.953603000 52 51.956650000 53 52.959240000 54 53.963000000 55 54.967430000 56 55.972660000 57 56.977040000 58 57.983070000 59 58.988040000
-22 0 47.947947100 38 38.009770000 39 39.001320000 40 39.990500000 41 40.983130000 42 41.973032000 43 42.968523000 44 43.959690200 45 44.958124300 46 45.952629500 47 46.951763800 48 47.947947100 49 48.947870800 50 49.944792100 51 50.946616000 52 51.946898000 53 52.949730000 54 53.950870000 55 54.955120000 56 55.957990000 57 56.962900000 58 57.966110000 59 58.971960000 60 59.975640000 61 60.982020000
-23 0 50.943963700 40 40.011090000 41 40.999740000 42 41.991230000 43 42.980650000 44 43.974400000 45 44.965782000 46 45.960199500 47 46.954906900 48 47.952254500 49 48.948516900 50 49.947162800 51 50.943963700 52 51.944779700 53 52.944343000 54 53.946444000 55 54.947240000 56 55.950360000 57 56.952360000 58 57.956650000 59 58.959300000 60 59.964500000 61 60.967410000 62 61.973140000 63 62.976750000
-24 0 51.940511900 42 42.006430000 43 42.997710000 44 43.985470000 45 44.979160000 46 45.968362000 47 46.962907000 48 47.954036000 49 48.951341100 50 49.946049600 51 50.944771800 52 51.940511900 53 52.940653800 54 53.938884900 55 54.940844200 56 55.940645000 57 56.943750000 58 57.944250000 59 58.948630000 60 59.949730000 61 60.954090000 62 61.955800000 63 62.961860000 64 63.964200000 65 64.970370000
-25 0 54.938049600 44 44.006870000 45 44.994510000 46 45.986720000 47 46.976100000 48 47.968870000 49 48.959623000 50 49.954244000 51 50.948215500 52 51.945570100 53 52.941294700 54 53.940363200 55 54.938049600 56 55.938909400 57 56.938287000 58 57.939990000 59 58.940450000 60 59.943190000 61 60.944460000 62 61.947970000 63 62.949810000 64 63.953730000 65 64.956100000 66 65.960820000 67 66.963820000
-26 0 55.934942100 45 45.014560000 46 46.000810000 47 46.992890000 48 47.980560000 49 48.973610000 50 49.962990000 51 50.956825000 52 51.948117000 53 52.945312300 54 53.939614800 55 54.938298000 56 55.934942100 57 56.935398700 58 57.933280500 59 58.934880500 60 59.934077000 61 60.936749000 62 61.936770000 63 62.940120000 64 63.940870000 65 64.944940000 66 65.945980000 67 66.950000000 68 67.952510000 69 68.957700000
-27 0 58.933200200 48 48.001760000 49 48.989720000 50 49.981540000 51 50.970720000 52 51.963590000 53 52.954225000 54 53.948464100 55 54.942003100 56 55.939843900 57 56.936296200 58 57.935757600 59 58.933200200 60 59.933822200 61 60.932479400 62 61.934054000 63 62.933615000 64 63.935814000 65 64.936485000 66 65.939830000 67 66.940610000 68 67.944360000 69 68.945200000 70 69.949810000 71 70.951730000 72 71.956410000
-28 0 57.935347900 50 49.995930000 51 50.987720000 52 51.975680000 53 52.968460000 54 53.957910000 55 54.951336000 56 55.942136000 57 56.939800000 58 57.935347900 59 58.934351600 60 59.930790600 61 60.931060400 62 61.928348800 63 62.929672900 64 63.927969600 65 64.930088000 66 65.929115000 67 66.931570000 68 67.931845000 69 68.935180000 70 69.936140000 71 70.940000000 72 71.941300000 73 72.946080000 74 73.947910000 75 74.952970000 76 75.955330000 77 76.960830000 78 77.963800000
-29 0 62.929601100 52 51.997180000 53 52.985550000 54 53.976710000 55 54.966050000 56 55.958560000 57 56.949216000 58 57.944540700 59 58.939504100 60 59.937368100 61 60.933462200 62 61.932587000 63 62.929601100 64 63.929767900 65 64.927793700 66 65.928873000 67 66.927750000 68 67.929640000 69 68.929425000 70 69.932409000 71 70.932620000 72 71.935520000 73 72.936490000 74 73.940200000 75 74.941700000 76 75.945990000 77 76.947950000 78 77.952810000 79 78.955280000 80 79.961890000
-30 0 63.929146600 54 53.992950000 55 54.983980000 56 55.972380000 57 56.964910000 58 57.954600000 59 58.949270000 60 59.941832000 61 60.939514000 62 61.934334000 63 62.933215600 64 63.929146600 65 64.929245100 66 65.926036800 67 66.927130900 68 67.924847600 69 68.926553500 70 69.925325000 71 70.927727000 72 71.926861000 73 72.929780000 74 73.929460000 75 74.932940000 76 75.933390000 77 76.937090000 78 77.938570000 79 78.942680000 80 79.944410000 81 80.950480000 82 81.954840000
-31 0 68.925581000 56 55.994910000 57 56.982930000 58 57.974250000 59 58.963370000 60 59.957060000 61 60.949170000 62 61.944180000 63 62.939140000 64 63.936838000 65 64.932739300 66 65.931592000 67 66.928204900 68 67.927983500 69 68.925581000 70 69.926028000 71 70.924705000 72 71.926369400 73 72.925170000 74 73.926940000 75 74.926501000 76 75.928930000 77 76.929280000 78 77.931660000 79 78.932920000 80 79.936590000 81 80.937750000 82 81.943160000 83 82.946870000 84 83.952340000
-32 0 73.921178200 58 57.991010000 59 58.981750000 60 59.970190000 61 60.963790000 62 61.954650000 63 62.949640000 64 63.941570000 65 64.939440000 66 65.933850000 67 66.932738000 68 67.928097000 69 68.927972000 70 69.924250400 71 70.924954000 72 71.922076200 73 72.923459400 74 73.921178200 75 74.922859500 76 75.921402700 77 76.923548500 78 77.922853000 79 78.925400000 80 79.925445000 81 80.928820000 82 81.929550000 83 82.934510000 84 83.937310000 85 84.942690000 86 85.946270000
-33 0 74.921596400 60 59.993130000 61 60.980620000 62 61.973200000 63 62.963690000 64 63.957570000 65 64.949480000 66 65.944370000 67 66.939190000 68 67.936790000 69 68.932280000 70 69.930930000 71 70.927115000 72 71.926753000 73 72.923825000 74 73.923929100 75 74.921596400 76 75.922393900 77 76.920647700 78 77.921829000 79 78.920948000 80 79.922578000 81 80.922133000 82 81.924500000 83 82.924980000 84 83.929060000 85 84.931810000 86 85.936230000 87 86.939580000 88 87.944560000 89 88.949230000
-34 0 79.916521800 65 64.964660000 66 65.955210000 67 66.950090000 68 67.941870000 69 68.939560000 70 69.933500000 71 70.932270000 72 71.927112000 73 72.926767000 74 73.922476600 75 74.922523600 76 75.919214100 77 76.919914600 78 77.917309500 79 78.918499800 80 79.916521800 81 80.917992900 82 81.916700000 83 82.919119000 84 83.918465000 85 84.922240000 86 85.924271000 87 86.928520000 88 87.931420000 89 88.936020000 90 89.939420000 91 90.945370000 92 91.949330000
-35 0 78.918337600 67 66.964790000 68 67.958250000 69 68.950180000 70 69.944620000 71 70.939250000 72 71.936500000 73 72.931790000 74 73.929891000 75 74.925776000 76 75.924542000 77 76.921380000 78 77.921146000 79 78.918337600 80 79.918530000 81 80.916291000 82 81.916805000 83 82.915180000 84 83.916504000 85 84.915608000 86 85.918797000 87 86.920711000 88 87.924070000 89 88.926390000 90 89.930630000 91 90.933970000 92 91.939260000 93 92.943100000 94 93.948680000
-36 0 83.911507000 69 68.965320000 70 69.956010000 71 70.950510000 72 71.941910000 73 72.938930000 74 73.933260000 75 74.931034000 76 75.925948000 77 76.924668000 78 77.920386000 79 78.920083000 80 79.916378000 81 80.916592000 82 81.913484600 83 82.914136000 84 83.911507000 85 84.912527000 86 85.910610300 87 86.913354300 88 87.914447000 89 88.917630000 90 89.919524000 91 90.923440000 92 91.926153000 93 92.931270000 94 93.934360000 95 94.939840000 96 95.943070000 97 96.948560000
-37 0 84.911789300 71 70.965320000 72 71.959080000 73 72.950370000 74 73.944470000 75 74.938569000 76 75.935071000 77 76.930407000 78 77.928141000 79 78.923997000 80 79.922519000 81 80.918994000 82 81.918208000 83 82.915112000 84 83.914385000 85 84.911789300 86 85.911167100 87 86.909183500 88 87.911319000 89 88.912280000 90 89.914809000 91 90.916534000 92 91.919725000 93 92.922033000 94 93.926407000 95 94.929319000 96 95.934284000 97 96.937340000 98 97.941700000 99 98.945420000 100 99.949870000 101 100.953200000 102 101.959210000
-38 0 87.905614300 73 72.965970000 74 73.956310000 75 74.949920000 76 75.941610000 77 76.937760000 78 77.932179000 79 78.929707000 80 79.924525000 81 80.923213000 82 81.918401000 83 82.917555000 84 83.913425000 85 84.912933000 86 85.909262400 87 86.908879300 88 87.905614300 89 88.907452900 90 89.907737600 91 90.910210000 92 91.911030000 93 92.914022000 94 93.915360000 95 94.919358000 96 95.921680000 97 96.926149000 98 97.928471000 99 98.933320000 100 99.935350000 101 100.940520000 102 101.943020000 103 102.948950000 104 103.952330000
-39 0 88.905847900 77 76.949620000 78 77.943500000 79 78.937350000 80 79.934340000 81 80.929130000 82 81.926790000 83 82.922350000 84 83.920390000 85 84.916427000 86 85.914888000 87 86.910877800 88 87.909503400 89 88.905847900 90 89.907151400 91 90.907303000 92 91.908947000 93 92.909582000 94 93.911594000 95 94.912824000 96 95.915898000 97 96.918131000 98 97.922220000 99 98.924635000 100 99.927760000 101 100.930310000 102 101.933560000 103 102.936940000 104 103.941450000 105 104.945090000 106 105.950220000
-40 0 89.904703700 79 78.949160000 80 79.940550000 81 80.936820000 82 81.931090000 83 82.928650000 84 83.923250000 85 84.921470000 86 85.916470000 87 86.914817000 88 87.910226000 89 88.908889000 90 89.904703700 91 90.905645000 92 91.905040100 93 92.906475600 94 93.906315800 95 94.908042700 96 95.908276000 97 96.910951000 98 97.912746000 99 98.916511000 100 99.917760000 101 100.921140000 102 101.922980000 103 102.926600000 104 103.928780000 105 104.933050000 106 105.935910000 107 106.940860000 108 107.944280000
-41 0 92.906377500 81 80.949050000 82 81.943130000 83 82.936700000 84 83.933570000 85 84.927910000 86 85.925040000 87 86.920360000 88 87.917960000 89 88.913500000 90 89.911264000 91 90.906991000 92 91.907193200 93 92.906377500 94 93.907283500 95 94.906835200 96 95.908100000 97 96.908097100 98 97.910331000 99 98.911618000 100 99.914181000 101 100.915252000 102 101.918040000 103 102.919140000 104 103.922460000 105 104.923930000 106 105.928190000 107 106.930310000 108 107.935010000 109 108.937630000 110 109.942680000
-42 0 97.905407800 83 82.948740000 84 83.940090000 85 84.936590000 86 85.930700000 87 86.927330000 88 87.921953000 89 88.919481000 90 89.913936000 91 90.911751000 92 91.906810000 93 92.906812000 94 93.905087600 95 94.905841500 96 95.904678900 97 96.906021000 98 97.905407800 99 98.907711600 100 99.907477000 101 100.910347000 102 101.910297000 103 102.913200000 104 103.913760000 105 104.916970000 106 105.918134000 107 106.921690000 108 107.923580000 109 108.927810000 110 109.929730000 111 110.934510000 112 111.936840000 113 112.942030000
-43 0 97.907216000 85 84.948940000 86 85.942880000 87 86.936530000 88 87.932830000 89 88.927540000 90 89.923560000 91 90.918430000 92 91.915260000 93 92.910248000 94 93.909656000 95 94.907656000 96 95.907871000 97 96.906365000 98 97.907216000 99 98.906254600 100 99.907657600 101 100.907314000 102 101.909213000 103 102.909179000 104 103.911440000 105 104.911660000 106 105.914355000 107 106.915080000 108 107.918480000 109 108.919630000 110 109.923390000 111 110.925050000 112 111.929240000 113 112.931330000 114 113.935880000 115 114.938280000
-44 0 101.904349500 87 86.949180000 88 87.940420000 89 88.936110000 90 89.929780000 91 90.926380000 92 91.920120000 93 92.917050000 94 93.911360000 95 94.910413000 96 95.907598000 97 96.907555000 98 97.905287000 99 98.905939300 100 99.904219700 101 100.905582200 102 101.904349500 103 102.906323700 104 103.905430000 105 104.907750000 106 105.907327000 107 106.909910000 108 107.910190000 109 108.913200000 110 109.913970000 111 110.917560000 112 111.918550000 113 112.922540000 114 113.924000000 115 114.928310000 116 115.930160000 117 116.934790000 118 117.937030000
-45 0 102.905504000 89 88.949380000 90 89.942870000 91 90.936550000 92 91.931980000 93 92.925740000 94 93.921700000 95 94.915900000 96 95.914518000 97 96.911340000 98 97.910716000 99 98.908132000 100 99.908117000 101 100.906164000 102 101.906843000 103 102.905504000 104 103.906655000 105 104.905692000 106 105.907285000 107 106.906751000 108 107.908730000 109 108.908736000 110 109.910950000 111 110.911660000 112 111.914610000 113 112.915420000 114 113.918850000 115 114.920120000 116 115.923710000 117 116.925350000 118 117.929430000 119 118.931360000 120 119.935780000 121 120.938080000
-46 0 105.903483000 91 90.949480000 92 91.940420000 93 92.935910000 94 93.928770000 95 94.924690000 96 95.918220000 97 96.916480000 98 97.912721000 99 98.911768000 100 99.908505000 101 100.908289000 102 101.905608000 103 102.906087000 104 103.904035000 105 104.905084000 106 105.903483000 107 106.905128000 108 107.903894000 109 108.905954000 110 109.905152000 111 110.907640000 112 111.907313000 113 112.910150000 114 113.910365000 115 114.913680000 116 115.914160000 117 116.917840000 118 117.918980000 119 118.922680000 120 119.924030000 121 120.928180000 122 121.929800000 123 122.934260000
-47 0 106.905093000 94 93.942780000 95 94.935480000 96 95.930680000 97 96.924000000 98 97.921760000 99 98.917600000 100 99.916070000 101 100.912800000 102 101.912000000 103 102.908972000 104 103.908628000 105 104.906528000 106 105.906666000 107 106.905093000 108 107.905954000 109 108.904756000 110 109.906110000 111 110.905295000 112 111.907004000 113 112.906566000 114 113.908808000 115 114.908760000 116 115.911360000 117 116.911680000 118 117.914580000 119 118.915670000 120 119.918790000 121 120.919850000 122 121.923320000 123 122.924900000 124 123.928530000 125 124.930540000 126 125.934500000 127 126.936880000
-48 0 113.903358100 96 95.939770000 97 96.934940000 98 97.927580000 99 98.925010000 100 99.920230000 101 100.918680000 102 101.914780000 103 102.913419000 104 103.909848000 105 104.909468000 106 105.906458000 107 106.906614000 108 107.904183000 109 108.904986000 110 109.903006000 111 110.904182000 112 111.902757200 113 112.904400900 114 113.903358100 115 114.905431000 116 115.904755000 117 116.907218000 118 117.906914000 119 118.909920000 120 119.909851000 121 120.912980000 122 121.913500000 123 122.917000000 124 123.917650000 125 124.921250000 126 125.922350000 127 126.926430000 128 127.927760000 129 128.932260000 130 129.933980000
-49 0 114.903878000 98 97.942240000 99 98.934610000 100 99.931150000 101 100.926560000 102 101.924710000 103 102.919914000 104 103.918340000 105 104.914673000 106 105.913461000 107 106.910292000 108 107.909720000 109 108.907154000 110 109.907169000 111 110.905111000 112 111.905533000 113 112.904061000 114 113.904917000 115 114.903878000 116 115.905260000 117 116.904516000 118 117.906355000 119 118.905846000 120 119.907960000 121 120.907849000 122 121.910280000 123 122.910439000 124 123.913180000 125 124.913600000 126 125.916460000 127 126.917340000 128 127.920170000 129 128.921660000 130 129.924850000 131 130.926770000 132 131.932920000 133 132.938340000 134 133.944660000
-50 0 119.902196600 100 99.938950000 101 100.936060000 102 101.930490000 103 102.928130000 104 103.923190000 105 104.921390000 106 105.916880000 107 106.915670000 108 107.911970000 109 108.911287000 110 109.907853000 111 110.907735000 112 111.904821000 113 112.905173000 114 113.902782000 115 114.903346000 116 115.901744000 117 116.902954000 118 117.901606000 119 118.903309000 120 119.902196600 121 120.904236900 122 121.903440100 123 122.905721900 124 123.905274600 125 124.907784900 126 125.907654000 127 126.910351000 128 127.910535000 129 128.913440000 130 129.913850000 131 130.916920000 132 131.917744000 133 132.923810000 134 133.928460000 135 134.934730000 136 135.939340000 137 136.945790000
-51 0 120.903818000 103 102.940120000 104 103.936290000 105 104.931530000 106 105.928760000 107 106.924150000 108 107.922160000 109 108.918136000 110 109.916760000 111 110.913210000 112 111.912395000 113 112.909378000 114 113.909100000 115 114.906599000 116 115.906797000 117 116.904840000 118 117.905532000 119 118.903946000 120 119.905074000 121 120.903818000 122 121.905175400 123 122.904215700 124 123.905937500 125 124.905248000 126 125.907250000 127 126.906915000 128 127.909167000 129 128.909150000 130 129.911546000 131 130.911950000 132 131.914413000 133 132.915240000 134 133.920550000 135 134.925170000 136 135.930660000 137 136.935310000 138 137.940960000 139 138.945710000
-52 0 129.906222800 106 105.937700000 107 106.935040000 108 107.929490000 109 108.927460000 110 109.922410000 111 110.921120000 112 111.917060000 113 112.915930000 114 113.912060000 115 114.911580000 116 115.908420000 117 116.908634000 118 117.905825000 119 118.906408000 120 119.904020000 121 120.904930000 122 121.903047100 123 122.904273000 124 123.902819500 125 124.904424700 126 125.903305500 127 126.905217000 128 127.904461400 129 128.906596000 130 129.906222800 131 130.908521900 132 131.908524000 133 132.910940000 134 133.911540000 135 134.916450000 136 135.920100000 137 136.925320000 138 137.929220000 139 138.934730000 140 139.938700000 141 140.944390000 142 141.948500000
-53 0 126.904468000 108 107.943290000 109 108.938190000 110 109.935210000 111 110.930280000 112 111.927970000 113 112.923640000 114 113.921850000 115 114.917920000 116 115.916740000 117 116.913650000 118 117.913380000 119 118.910180000 120 119.910048000 121 120.907366000 122 121.907592000 123 122.905598000 124 123.906211400 125 124.904624100 126 125.905619000 127 126.904468000 128 127.905805000 129 128.904987000 130 129.906674000 131 130.906124200 132 131.907995000 133 132.907806000 134 133.909877000 135 134.910050000 136 135.914660000 137 136.917873000 138 137.922380000 139 138.926090000 140 139.931210000 141 140.934830000 142 141.940180000 143 142.944070000 144 143.949610000
-54 0 131.904154500 110 109.944480000 111 110.941630000 112 111.935670000 113 112.933380000 114 113.928150000 115 114.926540000 116 115.921740000 117 116.920560000 118 117.916570000 119 118.915550000 120 119.912150000 121 120.911386000 122 121.908550000 123 122.908471000 124 123.905895800 125 124.906398200 126 125.904269000 127 126.905180000 128 127.903530400 129 128.904779500 130 129.903507900 131 130.905081900 132 131.904154500 133 132.905906000 134 133.905394500 135 134.907207000 136 135.907220000 137 136.911563000 138 137.913990000 139 138.918787000 140 139.921640000 141 140.926650000 142 141.929700000 143 142.934890000 144 143.938230000 145 144.943670000 146 145.947300000 147 146.953010000
-55 0 132.905447000 112 111.950330000 113 112.944540000 114 113.941420000 115 114.935940000 116 115.932910000 117 116.928640000 118 117.926555000 119 118.922371000 120 119.920678000 121 120.917184000 122 121.916122000 123 122.912990000 124 123.912246000 125 124.909725000 126 125.909448000 127 126.907418000 128 127.907748000 129 128.906063000 130 129.906706000 131 130.905460000 132 131.906430000 133 132.905447000 134 133.906713000 135 134.905972000 136 135.907306000 137 136.907084000 138 137.911011000 139 138.913358000 140 139.917277000 141 140.920044000 142 141.924292000 143 142.927330000 144 143.932030000 145 144.935390000 146 145.940160000 147 146.943860000 148 147.948900000 149 148.952720000 150 149.957970000 151 150.962000000
-56 0 137.905241000 114 113.950940000 115 114.947710000 116 115.941680000 117 116.938860000 118 117.933440000 119 118.931050000 120 119.926050000 121 120.924490000 122 121.920260000 123 122.918850000 124 123.915088000 125 124.914620000 126 125.911244000 127 126.911120000 128 127.908309000 129 128.908674000 130 129.906310000 131 130.906931000 132 131.905056000 133 132.906002000 134 133.904503000 135 134.905683000 136 135.904570000 137 136.905821000 138 137.905241000 139 138.908835000 140 139.910599000 141 140.914406000 142 141.916448000 143 142.920617000 144 143.922940000 145 144.926920000 146 145.930110000 147 146.933990000 148 147.937680000 149 148.942460000 150 149.945620000 151 150.950700000 152 151.954160000 153 152.959610000
-57 0 138.906348000 117 116.950010000 118 117.946570000 119 118.940990000 120 119.938070000 121 120.933010000 122 121.930710000 123 122.926240000 124 123.924530000 125 124.920670000 126 125.919370000 127 126.916160000 128 127.915450000 129 128.912670000 130 129.912320000 131 130.910110000 132 131.910110000 133 132.908400000 134 133.908490000 135 134.906971000 136 135.907650000 137 136.906470000 138 137.907107000 139 138.906348000 140 139.909473000 141 140.910957000 142 141.914074000 143 142.916059000 144 143.919590000 145 144.921640000 146 145.925700000 147 146.927820000 148 147.932190000 149 148.934370000 150 149.938570000 151 150.941560000 152 151.946110000 153 152.949450000 154 153.954400000 155 154.958130000
-58 0 139.905434000 119 118.952760000 120 119.946640000 121 120.943670000 122 121.938010000 123 122.935510000 124 123.930520000 125 124.928540000 126 125.924100000 127 126.922750000 128 127.918870000 129 128.918090000 130 129.914690000 131 130.914420000 132 131.911490000 133 132.911550000 134 133.909030000 135 134.909146000 136 135.907140000 137 136.907780000 138 137.905986000 139 138.906647000 140 139.905434000 141 140.908271000 142 141.909240000 143 142.912381000 144 143.913643000 145 144.917230000 146 145.918690000 147 146.922510000 148 147.924390000 149 148.928290000 150 149.930230000 151 150.934040000 152 151.936380000 153 152.940580000 154 153.943320000 155 154.948040000 156 155.951260000 157 156.956340000
-59 0 140.907648000 121 120.955360000 122 121.951650000 123 122.945960000 124 123.942960000 125 124.937830000 126 125.935310000 127 126.930830000 128 127.928800000 129 128.924860000 130 129.923380000 131 130.920060000 132 131.919120000 133 132.916200000 134 133.915670000 135 134.913140000 136 135.912650000 137 136.910680000 138 137.910749000 139 138.908932000 140 139.909071000 141 140.907648000 142 141.910040000 143 142.910812000 144 143.913301000 145 144.914507000 146 145.917590000 147 146.918980000 148 147.922180000 149 148.923791000 150 149.927000000 151 150.928230000 152 151.931600000 153 152.933650000 154 153.937390000 155 154.939990000 156 155.944120000 157 156.947170000 158 157.951780000 159 158.955230000
-60 0 141.907719000 126 125.943070000 127 126.940500000 128 127.935390000 129 128.933250000 130 129.928780000 131 130.927100000 132 131.923120000 133 132.922210000 134 133.918650000 135 134.918240000 136 135.915020000 137 136.914640000 138 137.911930000 139 138.911920000 140 139.909310000 141 140.909605000 142 141.907719000 143 142.909810000 144 143.910083000 145 144.912569000 146 145.913112000 147 146.916096000 148 147.916889000 149 148.920144000 150 149.920887000 151 150.923825000 152 151.924680000 153 152.927695000 154 153.929480000 155 154.932630000 156 155.935200000 157 156.939270000 158 157.941870000 159 158.946390000 160 159.949390000 161 160.954330000
-61 0 144.912744000 128 127.948260000 129 128.943160000 130 129.940450000 131 130.935800000 132 131.933750000 133 132.929720000 134 133.928490000 135 134.924620000 136 135.923450000 137 136.920710000 138 137.919450000 139 138.916760000 140 139.915800000 141 140.913607000 142 141.912950000 143 142.910928000 144 143.912586000 145 144.912744000 146 145.914692000 147 146.915134000 148 147.917468000 149 148.918329000 150 149.920979000 151 150.921203000 152 151.923490000 153 152.924113000 154 153.926550000 155 154.928100000 156 155.931060000 157 156.933200000 158 157.936690000 159 158.939130000 160 159.942990000 161 160.945860000 162 161.950290000 163 162.953520000
-62 0 151.919728000 130 129.948630000 131 130.945890000 132 131.940820000 133 132.938730000 134 133.934020000 135 134.932350000 136 135.928300000 137 136.927050000 138 137.923540000 139 138.922302000 140 139.918991000 141 140.918469000 142 141.915193000 143 142.914624000 144 143.911995000 145 144.913406000 146 145.913037000 147 146.914893000 148 147.914818000 149 148.917180000 150 149.917271000 151 150.919928000 152 151.919728000 153 152.922094000 154 153.922205000 155 154.924636000 156 155.925526000 157 156.928350000 158 157.929990000 159 158.933200000 160 159.935140000 161 160.938830000 162 161.941220000 163 162.945360000 164 163.948280000 165 164.952980000
-63 0 152.921226000 132 131.954160000 133 132.948900000 134 133.946320000 135 134.941720000 136 135.939500000 137 136.935210000 138 137.933450000 139 138.929840000 140 139.928080000 141 140.924890000 142 141.923400000 143 142.920287000 144 143.918774000 145 144.916261000 146 145.917200000 147 146.916741000 148 147.918154000 149 148.917926000 150 149.919698000 151 150.919846000 152 151.921740000 153 152.921226000 154 153.922975000 155 154.922889000 156 155.924751000 157 156.925419000 158 157.927840000 159 158.929084000 160 159.931970000 161 160.933680000 162 161.937040000 163 162.939210000 164 163.942990000 165 164.945720000 166 165.949970000 167 166.953050000
-64 0 157.924101000 136 135.947070000 137 136.944650000 138 137.939970000 139 138.938080000 140 139.933950000 141 140.932210000 142 141.928230000 143 142.926740000 144 143.922790000 145 144.921690000 146 145.918305000 147 146.919089000 148 147.918110000 149 148.919336000 150 149.918655000 151 150.920344000 152 151.919788000 153 152.921746000 154 153.920862000 155 154.922619000 156 155.922120000 157 156.923957000 158 157.924101000 159 158.926385000 160 159.927051000 161 160.929666000 162 161.930981000 163 162.933990000 164 163.935860000 165 164.939380000 166 165.941600000 167 166.945570000 168 167.948360000 169 168.952870000
-65 0 158.925343000 138 137.952870000 139 138.948030000 140 139.945540000 141 140.941160000 142 141.938860000 143 142.934750000 144 143.932530000 145 144.928880000 146 145.927180000 147 146.924037000 148 147.924300000 149 148.923242000 150 149.923654000 151 150.923098000 152 151.924070000 153 152.923431000 154 153.924690000 155 154.923500000 156 155.924744000 157 156.924021000 158 157.925410000 159 158.925343000 160 159.927164000 161 160.927566000 162 161.929480000 163 162.930644000 164 163.933350000 165 164.934880000 166 165.938050000 167 166.940050000 168 167.943640000 169 168.946220000 170 169.950250000 171 170.953300000
-66 0 163.929171000 140 139.953790000 141 140.951190000 142 141.946270000 143 142.943830000 144 143.939070000 145 144.936950000 146 145.932720000 147 146.930880000 148 147.927180000 149 148.927334000 150 149.925580000 151 150.926180000 152 151.924714000 153 152.925761000 154 153.924422000 155 154.925749000 156 155.924278000 157 156.925461000 158 157.924405000 159 158.925736000 160 159.925194000 161 160.926930000 162 161.926795000 163 162.928728000 164 163.929171000 165 164.931700000 166 165.932803000 167 166.935650000 168 167.937230000 169 168.940300000 170 169.942670000 171 170.946480000 172 171.949110000 173 172.953440000
-67 0 164.930319000 142 141.959860000 143 142.954690000 144 143.951640000 145 144.946880000 146 145.944100000 147 146.939840000 148 147.937270000 149 148.933790000 150 149.933350000 151 150.931681000 152 151.931740000 153 152.930195000 154 153.930596000 155 154.929079000 156 155.929710000 157 156.928190000 158 157.928950000 159 158.927709000 160 159.928726000 161 160.927852000 162 161.929092000 163 162.928730000 164 163.930231000 165 164.930319000 166 165.932281000 167 166.933126000 168 167.935500000 169 168.936868000 170 169.939610000 171 170.941460000 172 171.944820000 173 172.947290000 174 173.951150000 175 174.954050000
-68 0 165.930290000 144 143.960590000 145 144.957460000 146 145.952120000 147 146.949310000 148 147.944440000 149 148.942170000 150 149.937760000 151 150.937460000 152 151.935080000 153 152.935093000 154 153.932777000 155 154.933200000 156 155.931020000 157 156.931950000 158 157.929910000 159 158.930681000 160 159.929080000 161 160.930001000 162 161.928775000 163 162.930029000 164 163.929197000 165 164.930723000 166 165.930290000 167 166.932045000 168 167.932368000 169 168.934588000 170 169.935460000 171 170.938026000 172 171.939352000 173 172.942400000 174 173.944340000 175 174.947930000 176 175.950290000 177 176.954370000
-69 0 168.934211000 146 145.966500000 147 146.961080000 148 147.957550000 149 148.952650000 150 149.949670000 151 150.945430000 152 151.944300000 153 152.942028000 154 153.941420000 155 154.939192000 156 155.939010000 157 156.936760000 158 157.937000000 159 158.934810000 160 159.935090000 161 160.933400000 162 161.933970000 163 162.932648000 164 163.933451000 165 164.932432000 166 165.933553000 167 166.932849000 168 167.934170000 169 168.934211000 170 169.935798000 171 170.936426000 172 171.938396000 173 172.939600000 174 173.942160000 175 174.943830000 176 175.946990000 177 176.949040000 178 177.952640000 179 178.955340000
-70 0 173.938858100 148 147.966760000 149 148.963480000 150 149.957990000 151 150.955250000 152 151.950170000 153 152.949210000 154 153.946240000 155 154.945790000 156 155.942850000 157 156.942660000 158 157.939858000 159 158.940150000 160 159.937560000 161 160.937850000 162 161.935750000 163 162.936270000 164 163.934520000 165 164.935398000 166 165.933880000 167 166.934947000 168 167.933894000 169 168.935187000 170 169.934759000 171 170.936322000 172 171.936377700 173 172.938206800 174 173.938858100 175 174.941272500 176 175.942568000 177 176.945257000 178 177.946643000 179 178.950170000 180 179.952330000 181 180.956150000
-71 0 174.940767900 150 149.972670000 151 150.967150000 152 151.963610000 153 152.958690000 154 153.957100000 155 154.954230000 156 155.952910000 157 156.950102000 158 157.949170000 159 158.946620000 160 159.946020000 161 160.943540000 162 161.943220000 163 162.941200000 164 163.941220000 165 164.939610000 166 165.939760000 167 166.938310000 168 167.938700000 169 168.937649000 170 169.938472000 171 170.937910000 172 171.939082000 173 172.938927000 174 173.940333500 175 174.940767900 176 175.942682400 177 176.943755000 178 177.945951000 179 178.947324000 180 179.949880000 181 180.951970000 182 181.955210000 183 182.957570000 184 183.961170000
-72 0 179.946548800 154 153.964250000 155 154.962760000 156 155.959250000 157 156.958130000 158 157.954650000 159 158.954000000 160 159.950710000 161 160.950330000 162 161.947203000 163 162.947060000 164 163.944420000 165 164.944540000 166 165.942250000 167 166.942600000 168 167.940630000 169 168.941160000 170 169.939650000 171 170.940490000 172 171.939460000 173 172.940650000 174 173.940040000 175 174.941503000 176 175.941401800 177 176.943220000 178 177.943697700 179 178.945815100 180 179.946548800 181 180.949099100 182 181.950553000 183 182.953530000 184 183.955450000 185 184.958780000 186 185.960920000
-73 0 180.947996000 156 155.971690000 157 156.968150000 158 157.966370000 159 158.962910000 160 159.961360000 161 160.958370000 162 161.957150000 163 162.954320000 164 163.953570000 165 164.950820000 166 165.950470000 167 166.947970000 168 167.947790000 169 168.945920000 170 169.946090000 171 170.944460000 172 171.944740000 173 172.943540000 174 173.944170000 175 174.943650000 176 175.944740000 177 176.944472000 178 177.945750000 179 178.945934000 180 179.947466000 181 180.947996000 182 181.950152000 183 182.951373000 184 183.954009000 185 184.955559000 186 185.958550000 187 186.960410000 188 187.963710000
-74 0 183.950932600 158 157.973940000 159 158.972280000 160 159.968370000 161 160.967090000 162 161.963340000 163 162.962530000 164 163.958980000 165 164.958340000 166 165.955020000 167 166.954670000 168 167.951860000 169 168.951760000 170 169.949290000 171 170.949460000 172 171.947420000 173 172.947830000 174 173.946160000 175 174.946770000 176 175.945590000 177 176.946620000 178 177.945850000 179 178.947072000 180 179.946706000 181 180.948198000 182 181.948206000 183 182.950224500 184 183.950932600 185 184.953420600 186 185.954362000 187 186.957158000 188 187.958487000 189 188.961910000 190 189.963180000
-75 0 186.955750800 160 159.981490000 161 160.977660000 162 161.975710000 163 162.971970000 164 163.970320000 165 164.967050000 166 165.965800000 167 166.962560000 168 167.961610000 169 168.958830000 170 169.958160000 171 170.955550000 172 171.955290000 173 172.953060000 174 173.953110000 175 174.951390000 176 175.951570000 177 176.950270000 178 177.950850000 179 178.949980000 180 179.950790000 181 180.950065000 182 181.951210000 183 182.950821000 184 183.952524000 185 184.952955700 186 185.954987000 187 186.955750800 188 187.958112300 189 188.959228000 190 189.961820000 191 190.963124000 192 191.965960000
-76 0 191.961479000 162 161.983820000 163 162.982050000 164 163.977930000 165 164.976480000 166 165.972530000 167 166.971550000 168 167.967830000 169 168.967080000 170 169.963570000 171 170.963040000 172 171.960080000 173 172.959790000 174 173.957120000 175 174.957080000 176 175.954950000 177 176.955050000 178 177.953350000 179 178.953950000 180 179.952350000 181 180.953270000 182 181.952186000 183 182.953110000 184 183.952491000 185 184.954043000 186 185.953838000 187 186.955747900 188 187.955836000 189 188.958144900 190 189.958445000 191 190.960928000 192 191.961479000 193 192.964148000 194 193.965179000 195 194.968120000 196 195.969620000
-77 0 192.962924000 165 164.987580000 166 165.985510000 167 166.981540000 168 167.979970000 169 168.976390000 170 169.975030000 171 170.971780000 172 171.970640000 173 172.967710000 174 173.966800000 175 174.964280000 176 175.963510000 177 176.961170000 178 177.961080000 179 178.959150000 180 179.959250000 181 180.957640000 182 181.958130000 183 182.956810000 184 183.957390000 185 184.956590000 186 185.957951000 187 186.957361000 188 187.958852000 189 188.958716000 190 189.960590000 191 190.960591000 192 191.962602000 193 192.962924000 194 193.965076000 195 194.965977000 196 195.968380000 197 196.969636000 198 197.972280000 199 198.973790000
-78 0 194.964774000 168 167.988040000 169 168.986420000 170 169.982330000 171 170.981250000 172 171.977380000 173 172.976500000 174 173.972811000 175 174.972280000 176 175.969000000 177 176.968450000 178 177.965710000 179 178.965480000 180 179.963220000 181 180.963180000 182 181.961270000 183 182.961730000 184 183.959900000 185 184.960750000 186 185.959430000 187 186.960560000 188 187.959396000 189 188.960832000 190 189.959930000 191 190.961685000 192 191.961035000 193 192.962985000 194 193.962664000 195 194.964774000 196 195.964935000 197 196.967323000 198 197.967876000 199 198.970576000 200 199.971424000 201 200.974500000 202 201.975740000
-79 0 196.966552000 171 170.991770000 172 171.990110000 173 172.986400000 174 173.984920000 175 174.981550000 176 175.980270000 177 176.977220000 178 177.975980000 179 178.973410000 180 179.972400000 181 180.969950000 182 181.969620000 183 182.967620000 184 183.967470000 185 184.965810000 186 185.966000000 187 186.964560000 188 187.965090000 189 188.963890000 190 189.964699000 191 190.963650000 192 191.964810000 193 192.964132000 194 193.965339000 195 194.965018000 196 195.966551000 197 196.966552000 198 197.968225000 199 198.968748000 200 199.970720000 201 200.971641000 202 201.973790000 203 202.975137000 204 203.977710000 205 204.979610000
-80 0 201.970626000 175 174.991410000 176 175.987410000 177 176.986340000 178 177.982476000 179 178.981780000 180 179.978320000 181 180.977810000 182 181.974750000 183 182.974560000 184 183.971900000 185 184.971980000 186 185.969460000 187 186.969790000 188 187.967560000 189 188.968130000 190 189.966280000 191 190.967060000 192 191.965570000 193 192.966644000 194 193.965382000 195 194.966640000 196 195.965815000 197 196.967195000 198 197.966752000 199 198.968262000 200 199.968309000 201 200.970285000 202 201.970626000 203 202.972857000 204 203.973476000 205 204.976056000 206 205.977499000 207 206.982580000 208 207.985940000
-81 0 204.974412000 177 176.996880000 178 177.995230000 179 178.991470000 180 179.990190000 181 180.986900000 182 181.985610000 183 182.982700000 184 183.981760000 185 184.979100000 186 185.978550000 187 186.976170000 188 187.975920000 189 188.973690000 190 189.973790000 191 190.971890000 192 191.972140000 193 192.970550000 194 193.971050000 195 194.969650000 196 195.970520000 197 196.969540000 198 197.970470000 199 198.969810000 200 199.970945000 201 200.970804000 202 201.972091000 203 202.972329000 204 203.973849000 205 204.974412000 206 205.976095000 207 206.977408000 208 207.982005000 209 208.985349000 210 209.990066000
-82 0 207.976636000 181 180.996710000 182 181.992676000 183 182.991930000 184 183.988200000 185 184.987580000 186 185.984300000 187 186.984030000 188 187.981060000 189 188.980880000 190 189.978180000 191 190.978200000 192 191.975760000 193 192.976080000 194 193.973970000 195 194.974470000 196 195.972710000 197 196.973380000 198 197.971980000 199 198.972910000 200 199.971816000 201 200.972850000 202 201.972144000 203 202.973375000 204 203.973029000 205 204.974467000 206 205.974449000 207 206.975881000 208 207.976636000 209 208.981075000 210 209.984173000 211 210.988731000 212 211.991887500 213 212.996500000 214 213.999798100
-83 0 208.980383000 185 184.997710000 186 185.996480000 187 186.993460000 188 187.992170000 189 188.989510000 190 189.988520000 191 190.986050000 192 191.985370000 193 192.983060000 194 193.982750000 195 194.980750000 196 195.980610000 197 196.978930000 198 197.979020000 199 198.977580000 200 199.978140000 201 200.976970000 202 201.977670000 203 202.976868000 204 203.977805000 205 204.977375000 206 205.978483000 207 206.978455000 208 207.979727000 209 208.980383000 210 209.984105000 211 210.987258000 212 211.991272000 213 212.994375000 214 213.998699000 215 215.001830000 216 216.006200000
-84 0 208.982416000 190 189.995110000 191 190.994650000 192 191.991520000 193 192.991100000 194 193.988280000 195 194.988050000 196 195.985510000 197 196.985570000 198 197.983340000 199 198.983600000 200 199.981740000 201 200.982210000 202 201.980700000 203 202.981410000 204 203.980307000 205 204.981170000 206 205.980465000 207 206.981578000 208 207.981231000 209 208.982416000 210 209.982857000 211 210.986637000 212 211.988852000 213 212.992843000 214 213.995186000 215 214.999415000 216 216.001905200 217 217.006250000 218 218.008965800
-85 0 209.987131000 193 193.000190000 194 193.998970000 195 194.996550000 196 195.995700000 197 196.993290000 198 197.992750000 199 198.990630000 200 199.990290000 201 200.988490000 202 201.988450000 203 202.986850000 204 203.987260000 205 204.986040000 206 205.986600000 207 206.985776000 208 207.986583000 209 208.986159000 210 209.987131000 211 210.987481000 212 211.990735000 213 212.992921000 214 213.996356000 215 214.998641000 216 216.002409000 217 217.004710000 218 218.008681000 219 219.011300000 220 220.015300000 221 221.018140000 222 222.022330000 223 223.025340000
-86 0 222.017570500 196 196.002310000 197 197.001660000 198 197.998780000 199 198.998310000 200 199.995680000 201 200.995540000 202 201.993220000 203 202.993320000 204 203.991370000 205 204.991670000 206 205.990160000 207 206.990730000 208 207.989631000 209 208.990380000 210 209.989680000 211 210.990585000 212 211.990689000 213 212.993868000 214 213.995346000 215 214.998729000 216 216.000258000 217 217.003915000 218 218.005586000 219 219.009475000 220 220.011384100 221 221.015460000 222 222.017570500 223 223.021790000 224 224.024090000 225 225.028440000 226 226.030890000 227 227.035410000 228 228.038080000
-87 0 223.019730700 200 200.006500000 201 201.003990000 202 202.003290000 203 203.001050000 204 204.000590000 205 204.998660000 206 205.998490000 207 206.996860000 208 207.997130000 209 208.995920000 210 209.996398000 211 210.995529000 212 211.996195000 213 212.996175000 214 213.998955000 215 215.000326000 216 216.003188000 217 217.004616000 218 218.007563000 219 219.009241000 220 220.012313000 221 221.014246000 222 222.017544000 223 223.019730700 224 224.023240000 225 225.025607000 226 226.029340000 227 227.031830000 228 228.035720000 229 229.038430000 230 230.042510000 231 231.045410000 232 232.049650000
-88 0 226.025402600 203 203.009210000 204 204.006480000 205 205.006190000 206 206.003780000 207 207.003730000 208 208.001780000 209 209.001940000 210 210.000450000 211 211.000890000 212 211.999783000 213 213.000350000 214 214.000091000 215 215.002704000 216 216.003518000 217 217.006306000 218 218.007124000 219 219.010069000 220 220.011015000 221 221.013908000 222 222.015362000 223 223.018497000 224 224.020202000 225 225.023604000 226 226.025402600 227 227.029170700 228 228.031064100 229 229.034820000 230 230.037080000 231 231.041220000 232 232.043690000 233 233.048000000 234 234.050550000
-89 0 227.027747000 207 207.012090000 208 208.011490000 209 209.009570000 210 210.009260000 211 211.007650000 212 212.007810000 213 213.006570000 214 214.006890000 215 215.006450000 216 216.008721000 217 217.009333000 218 218.011630000 219 219.012400000 220 220.014750000 221 221.015580000 222 222.017829000 223 223.019126000 224 224.021708000 225 225.023221000 226 226.026090000 227 227.027747000 228 228.031014800 229 229.032930000 230 230.036030000 231 231.038550000 232 232.042020000 233 233.044550000 234 234.048420000 235 235.051100000 236 236.055180000
-90 0 232.038050400 210 210.015030000 211 211.014860000 212 212.012920000 213 213.012960000 214 214.011450000 215 215.011730000 216 216.011051000 217 217.013070000 218 218.013268000 219 219.015520000 220 220.015733000 221 221.018171000 222 222.018454000 223 223.020795000 224 224.021459000 225 225.023941000 226 226.024891000 227 227.027699000 228 228.028731300 229 229.031755000 230 230.033126600 231 231.036297100 232 232.038050400 233 233.041576900 234 234.043595000 235 235.047500000 236 236.049710000 237 237.053890000 238 238.056240000
-91 0 231.035878900 213 213.021180000 214 214.020740000 215 215.019100000 216 216.019110000 217 217.018290000 218 218.020010000 219 219.019880000 220 220.021880000 221 221.021860000 222 222.023730000 223 223.023960000 224 224.025610000 225 225.026120000 226 226.027933000 227 227.028793000 228 228.031037000 229 229.032089000 230 230.034533000 231 231.035878900 232 232.038582000 233 233.040240200 234 234.043302000 235 235.045440000 236 236.048680000 237 237.051140000 238 238.054500000 239 239.057130000 240 240.060980000
-92 0 238.050782600 218 218.023490000 219 219.024920000 220 220.024710000 221 221.026350000 222 222.026070000 223 223.027720000 224 224.027590000 225 225.029380000 226 226.029340000 227 227.031140000 228 228.031366000 229 229.033496000 230 230.033927000 231 231.036289000 232 232.037146300 233 233.039628000 234 234.040945600 235 235.043923100 236 236.045561900 237 237.048724000 238 238.050782600 239 239.054287800 240 240.056586000 241 241.060330000 242 242.062930000
-93 0 237.048167300 225 225.033900000 226 226.035130000 227 227.034960000 228 228.036180000 229 229.036250000 230 230.037810000 231 231.038230000 232 232.040100000 233 233.040730000 234 234.042889000 235 235.044055900 236 236.046560000 237 237.048167300 238 238.050940500 239 239.052931400 240 240.056169000 241 241.058250000 242 242.061640000 243 243.064270000 244 244.067850000
-94 0 244.064198000 228 228.038730000 229 229.040140000 230 230.039646000 231 231.041260000 232 232.041179000 233 233.042990000 234 234.043305000 235 235.045282000 236 236.046048100 237 237.048403800 238 238.049553400 239 239.052156500 240 240.053807500 241 241.056845300 242 242.058736800 243 243.061997000 244 244.064198000 245 245.067739000 246 246.070198000 247 247.074070000
-95 0 243.061372700 231 231.045560000 232 232.046590000 233 233.046470000 234 234.047790000 235 235.048030000 236 236.049570000 237 237.049970000 238 238.051980000 239 239.053018000 240 240.055288000 241 241.056822900 242 242.059543000 243 243.061372700 244 244.064279400 245 245.066445000 246 246.069768000 247 247.072090000 248 248.075750000 249 249.078480000
-96 0 247.070347000 233 233.050800000 234 234.050240000 235 235.051590000 236 236.051410000 237 237.052890000 238 238.053020000 239 239.054950000 240 240.055519000 241 241.057646700 242 242.058829300 243 243.061382200 244 244.062746300 245 245.065485600 246 246.067217600 247 247.070347000 248 248.072342000 249 249.075947000 250 250.078351000 251 251.082278000 252 252.084870000
-97 0 247.070299000 235 235.056580000 236 236.057330000 237 237.057130000 238 238.058270000 239 239.058360000 240 240.059750000 241 241.060220000 242 242.062050000 243 243.063002000 244 244.065168000 245 245.066355400 246 246.068670000 247 247.070299000 248 248.073080000 249 249.074980000 250 250.078311000 251 251.080753000 252 252.084300000 253 253.086880000 254 254.090600000
-98 0 251.079580000 237 237.062070000 238 238.061410000 239 239.062580000 240 240.062300000 241 241.063720000 242 242.063690000 243 243.065420000 244 244.065990000 245 245.068040000 246 246.068798800 247 247.070992000 248 248.072178000 249 249.074847000 250 250.076400000 251 251.079580000 252 252.081620000 253 253.085127000 254 254.087316000 255 255.091040000 256 256.093440000
-99 0 252.082970000 240 240.068920000 241 241.068660000 242 242.069700000 243 243.069630000 244 244.070970000 245 245.071320000 246 246.072970000 247 247.073650000 248 248.075460000 249 249.076410000 250 250.078650000 251 251.079984000 252 252.082970000 253 253.084818000 254 254.088016000 255 255.090266000 256 256.093590000 257 257.095980000
-100 0 257.095099000 242 242.073430000 243 243.074510000 244 244.074080000 245 245.075380000 246 246.075280000 247 247.076820000 248 248.077184000 249 249.079020000 250 250.079515000 251 251.081566000 252 252.082460000 253 253.085176000 254 254.086848000 255 255.089955000 256 256.091767000 257 257.095099000 258 258.097070000 259 259.100590000
-101 0 258.098425000 245 245.081020000 246 246.081930000 247 247.081800000 248 248.082910000 249 249.083000000 250 250.084490000 251 251.084920000 252 252.086630000 253 253.087280000 254 254.089730000 255 255.091075000 256 256.094050000 257 257.095535000 258 258.098425000 259 259.100500000 260 260.103650000
-102 0 259.101020000 249 249.087820000 250 250.087490000 251 251.088960000 252 252.088966000 253 253.090650000 254 254.090949000 255 255.093232000 256 256.094276000 257 257.096850000 258 258.098200000 259 259.101020000 260 260.102640000 261 261.105740000 262 262.107520000
-103 0 262.109690000 251 251.094360000 252 252.095330000 253 253.095260000 254 254.096590000 255 255.096770000 256 256.098760000 257 257.099610000 258 258.101880000 259 259.102990000 260 260.105570000 261 261.106940000 262 262.109690000 263 263.111390000
-104 0 261.108750000 253 253.100680000 254 254.100170000 255 255.101490000 256 256.101180000 257 257.103070000 258 258.103570000 259 259.105630000 260 260.106430000 261 261.108750000 262 262.109920000 263 263.112540000 264 264.113980000
-105 0 262.114150000 255 255.107400000 256 256.108110000 257 257.107860000 258 258.109440000 259 259.109720000 260 260.111430000 261 261.112110000 262 262.114150000 263 263.115080000 264 264.117470000 265 265.118660000
-106 0 263.118310000 258 258.113150000 259 259.114650000 260 260.114440000 261 261.116200000 262 262.116480000 263 263.118310000 264 264.118920000 265 265.121070000 266 266.121930000
-107 0 264.124730000 260 260.121800000 261 261.121800000 262 262.123010000 263 263.123150000 264 264.124730000 265 265.125200000 266 266.127010000 267 267.127740000
-108 0 265.130000000 263 263.128710000 264 264.128410000 265 265.130000000 266 266.130040000 267 267.131770000 268 268.132160000 269 269.134110000
-109 0 268.138820000 265 265.136570000 266 266.137940000 267 267.137530000 268 268.138820000 269 269.139110000 270 270.140720000 271 271.141230000
diff --git a/java/joelib2/data/plain/knownResults.txt b/java/joelib2/data/plain/knownResults.txt
deleted file mode 100644
index 33805fc..0000000
--- a/java/joelib2/data/plain/knownResults.txt
+++ /dev/null
@@ -1,775 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.5 $
-RELEASE_DATE: $Date: 2006/02/22 02:18:22 $
-
-#########################################################################
-# Here are the results stored which are known in JOELib.
-#
-# With the joelib2.feature.ResultFactory you can have a look at known
-# results and the class which can parse this result type.
-#
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-#################################################################################
-$JOELIB_RESULT$ joelib2.feature.result.AtomDynamicResult
-A_AROMATIC
-A_CHARGECENTER
-A_ENLP
-A_ENPI
-A_ENSIG
-A_FORMCHARGE
-A_FREEEL
-A_HASH
-A_HGROUP
-A_ISMETAL
-A_IUPAC_GROUP
-A_LPSTAB
-A_NEIGHBOR
-A_NEL
-A_NONHNEIGHBOR
-A_PERIPH
-A_PICENTER
-A_PISYS
-A_POLARIZABILITY
-A_QPI
-A_QSIG
-A_QTOT
-A_RADICCENTER
-A_RINGSIZE
-#################################################################################
-#$JOELIB_RESULT$ joelib2.feature.result.BondDynamicResult
-#
-# now me must use the ASYM_BOND_PROPERTY_INDEX property
-# to access this descriptor data correctly
-# It's necessary to define a
-# joelib2.feature.result.AsymBondDynamicResult class !!!
-# the BondDynamicResult is DEPRECATED !!!
-#
-#B_BDE
-#B_BOORD
-#B_DENPI
-#B_DENSIG
-#B_DQPI
-#B_DQSIG
-#B_DQTOT
-#B_NDELOC
-#B_NSTAB
-#B_PDELOC
-#B_POLARIZABILITY
-#B_PSTAB
-#B_RINGSIZE
-#B_SDELOC
-#B_SQIT
-#B_STABRS
-#B_TBDE
-#################################################################################
-## When normalizing the data, the integers will be stored as double values AND
-## can be also loaded as double values !!!
-##
-$JOELIB_RESULT$ joelib2.feature.result.IntResult
-##
-$REGEXP$ SMARTS_c_.*
-Entry_Number
-TRUE_CLASS
-#activity_class
-#
-# PETRA descriptors
-#
-E_CHARGE
-E_DELTAHF
-E_HASH
-E_POLARIZABILITY
-E_RADICAL
-E_STABIL
-E_STRAIN
-M_CHARGE
-M_DELTAHF
-M_HASH
-M_HGROUP
-M_NAME
-M_POLARIZABILITY
-M_RADICAL
-M_STABIL
-M_STRAIN
-#
-# Molconn Z 350
-#
-id
-nvx
-nrings
-ncirc
-nelem
-#aname
-$REGEXP$ nas\p{Upper}\p{Lower}*
-$REGEXP$ nd\d
-$REGEXP$ ne\d+
-tg
-tg3
-tm
-tm3
-$REGEXP$ n\dpe\d+
-$REGEXP$ ec\d+
-$REGEXP$ NHBint\d+
-$REGEXP$ count\d
-#
-# MOE descriptors
-#
-a_acc
-a_acid
-a_base
-a_don
-a_hyd
-a_aro
-a_count
-a_nH
-a_heavy
-a_nB
-a_nBr
-a_nC
-a_nCl
-a_nF
-a_nI
-a_nN
-a_nO
-a_nP
-a_nS
-b_heavy
-b_1rotN
-b_ar
-b_count
-b_double
-b_rotN
-b_single
-b_triple
-#################################################################################
-$JOELIB_RESULT$ joelib2.feature.result.APropDoubleArrResult
-Auto_correlation
-$REGEXP$ .*Burden_modified_eigenvalues:[^:]+
-$REGEXP$ .*Auto_correlation:[^:]+
-$REGEXP$ .*RDF:[^:]+
-$REGEXP$ .*BurdenModifiedEigenvalues:[^:]+
-$REGEXP$ .*Autocorrelation:[^:]+
-$REGEXP$ .*RadialDistributionFunction:[^:]+
-#################################################################################
-$JOELIB_RESULT$ joelib2.feature.result.APropDoubleResult
-$REGEXP$ NONE:s\d+:.*:F\d+:\d+
-$REGEXP$ APkPCA:s\d+:.*:F\d+:\d+
-$REGEXP$ APskPCA:s\d+:.*:F\d+:\d+
-$REGEXP$ APPCA:s\d+:.*:F\d+:\d+
-$REGEXP$ :*Global_topological_charge_index:.+
-#$REGEXP$ .*Burden_modified_eigenvalues:.+:\d+
-#################################################################################
-$JOELIB_RESULT$ joelib2.feature.result.DoubleResult
-##
-TRUE
-###
-LOGBB
-IC50
-activity_class
-hia_measured
-logS_expected
-residue_huuskonen
-XlogP
-Number_of_HBA_2
-predicted_logP
-pIC50
-Moriguchi_logP
-Rekker_logP
-Hansch_Leo_logP
-Suzuki_Kudo_logP
-####Achim's sensors
-$REGEXP$ S1_W\d+.*
-$REGEXP$ S2_W\d+.*
-$REGEXP$ S3_W\d+.*
-$REGEXP$ S1_STD\d+.*
-$REGEXP$ S2_STD\d+.*
-$REGEXP$ S3_STD\d+.*
-#melting_point:::contains also 'liq' entries !
-#melting_point
-# pca, kpca extracted eigenvalue projection and inner product features
-$REGEXP$ feature\d+
-#
-# Molconn Z 350
-#
-$REGEXP$ SHBint\d+
-Qv
-SHCsats
-SHCsatu
-SHvin
-SHtvin
-SHavin
-SHarom
-SHHBD
-SHWHBD
-SHHBA
-petitjeanSC
-fw
-x0
-x1
-x2
-xp3
-xp4
-xp5
-xp6
-xp7
-xp8
-xp9
-xp10
-xv0
-xv1
-xv2
-xvp3
-xvp4
-xvp5
-xvp6
-xvp7
-xvp8
-xvp9
-xvp10
-xc3
-xc4
-xpc4
-xch3
-xch4
-xch5
-xch6
-xch7
-xch8
-xch9
-xch10
-xvc3
-xvc4
-xvpc4
-xvch3
-xvch4
-xvch5
-xvch6
-xvch7
-xvch8
-xvch9
-xvch10
-dx0
-dx1
-dx2
-dxp3
-dxp4
-dxp5
-dxp6
-dxp7
-dxp8
-dxp9
-dxp10
-dxv0
-dxv1
-dxv2
-dxvp3
-dxvp4
-dxvp5
-dxvp6
-dxvp7
-dxvp8
-dxvp9
-dxvp10
-k0
-k1
-k2
-k3
-ka1
-ka2
-ka3
-si
-totop
-sumI
-sumDELI
-tets2
-phia
-$REGEXP$ s\d+
-SHsOH
-SHdNH
-SHsSH
-SHsNH2
-SHssNH
-SHtCH
-SHother
-SHCHnX
-Hmax
-Gmax
-Hmin
-Gmin
-Hmaxpos
-Hminneg
-SsLi
-SssBe
-SssssBem
-SssBH
-SsssB
-SssssBm
-SsCH3
-SdCH2
-SssCH2
-StCH
-SdsCH
-SaaCH
-SsssCH
-SddC
-StsC
-SdssC
-SaasC
-SaaaC
-SssssC
-SsNH3p
-SsNH2
-SssNH2p
-SdNH
-SssNH
-SaaNH
-StN
-SsssNHp
-SdsN
-SaaN
-SsssN
-SddsN
-SaasN
-SssssNp
-SsOH
-SdO
-SssO
-SaaO
-SsF
-SsSiH3
-SssSiH2
-SsssSiH
-SssssSi
-SsPH2
-SssPH
-SsssP
-SdsssP
-SsssssP
-SsSH
-SdS
-SssS
-SaaS
-SdssS
-SddssS
-SssssssS
-SsCl
-SsGeH3
-SssGeH2
-SsssGeH
-SssssGe
-SsAsH2
-SssAsH
-SsssAs
-SdsssAs
-SsssssAs
-SsSeH
-SdSe
-SssSe
-SaaSe
-SdssSe
-SddssSe
-SsBr
-SsSnH3
-SssSnH2
-SsssSnH
-SssssSn
-SsI
-SsPbH3
-SssPbH2
-SsssPbH
-SssssPb
-CHsOH
-CHdNH
-CHsSH
-CHsNH2
-CHssNH
-CHtCH
-CHother
-CHCHnX
-CHmax
-CGmax
-CHmin
-CGmin
-CHmaxpos
-CHminneg
-CsLi
-CssBe
-CssssBe
-CssBH
-CsssB
-CssssB
-CsCH3
-CdCH2
-CssCH2
-CtCH
-CdsCH
-CaaCH
-CsssCH
-CddC
-CtsC
-CdssC
-CaasC
-CaaaC
-CssssC
-CsNH3
-CsNH2
-CssNH2
-CdNH
-CssNH
-CaaNH
-CtN
-CsssNH
-CdsN
-CaaN
-CsssN
-CddsN
-CaasN
-CssssNp
-CsOH
-CdO
-CssO
-CaaO
-CsF
-CsSiH3
-CssSiH2
-CsssSiH
-CssssSi
-CsPH2
-CssPH
-CsssP
-CdsssP
-CsssssP
-CsSH
-CdS
-CssS
-CaaS
-CdssS
-CddssS
-CssssssS
-CsCl
-CsGeH3
-CssGeH2
-CsssGeH
-CssssGe
-CsAsH2
-CssAsH
-CsssAs
-CdsssAs
-CsssssAs
-CsSeH
-CdSe
-CssSe
-CaaSe
-CdssSe
-CddssSe
-CsBr
-CsSnH3
-CssSnH2
-CsssSnH
-CssssSn
-CsI
-CsPbH3
-CssPbH2
-CsssPbH
-CssssPb
-$REGEXP$ Hs\d+
-idw
-idwbar
-idc
-idcbar
-W
-Wp
-pf
-Wt
-knotp
-knotpv
-nclass
-numHBd
-numwHBd
-numHBa
-$REGEXP$ nxp\d+
-nxc3
-nxc4
-nxpc4
-$REGEXP$ nxch\d+
-ntpath
-diam
-muldiam
-rad
-mulrad
-ishape
-#
-# MOE descriptors
-#
-a_IC
-a_ICM
-b_rotR
-b_1rotR
-diameter
-petitjean
-radius
-VDistEq
-VDistMa
-weinerPath
-weinerPol
-chi0v
-chi0v_C
-chi1v
-chi1v_C
-reactive
-Weight
-chi0
-chi0_C
-chi1
-chi1_C
-FCharge
-VAdjEq
-VAdjMa
-zagreb
-balabanJ
-PEOE_PC+
-PEOE_PC-
-PEOE_RPC+
-PEOE_RPC-
-$REGEXP$ PEOE_VSA[-+]\d
-PEOE_VSA_FHYD
-PEOE_VSA_FNEG
-PEOE_VSA_FPNEG
-PEOE_VSA_FPOL
-PEOE_VSA_FPOS
-PEOE_VSA_FPPOS
-PEOE_VSA_HYD
-PEOE_VSA_NEG
-PEOE_VSA_PNEG
-PEOE_VSA_POL
-PEOE_VSA_POS
-PEOE_VSA_PPOS
-PC+
-PC-
-Q_PC+
-Q_PC-
-Q_RPC+
-Q_RPC-
-Q_VSA_FHYD
-Q_VSA_FNEG
-Q_VSA_FPNEG
-Q_VSA_FPOL
-Q_VSA_FPOS
-Q_VSA_FPPOS
-Q_VSA_HYD
-Q_VSA_NEG
-Q_VSA_PNEG
-Q_VSA_POL
-Q_VSA_POS
-Q_VSA_PPOS
-RPC+
-RPC-
-E
-E_ang
-E_ele
-E_nb
-E_oop
-E_sol
-E_stb
-E_str
-E_strain
-E_tor
-E_vdw
-E_rele
-E_rnb
-E_rsol
-E_rvdw
-Kier1
-Kier2
-Kier3
-KierA1
-KierA2
-KierA3
-KierFlex
-apol
-bpol
-mr
-dipole
-dipoleX
-dipoleY
-dipoleZ
-pmi
-pmiX
-pmiY
-pmiZ
-rgyr
-vsa_acc
-vsa_acid
-vsa_base
-vsa_don
-vsa_hyd
-vsa_other
-vsa_pol
-SlogP
-$REGEXP$ SlogP_VSA\d+
-SMR
-$REGEXP$ SMR_VSA\d+
-ASA
-ASA+
-ASA-
-ASA_H
-ASA_P
-CASA+
-CASA-
-DASA
-DCASA
-FASA+
-FASA-
-FASA_H
-FASA_P
-FCASA+
-FCASA-
-VSA
-TPSA
-density
-vdw_area
-vdw_vol
-dens
-glob
-std_dim1
-std_dim2
-std_dim3
-vol
-logP(o/w)
-#
-# Human Intestinal Absorption (HIA)
-#
-connolly_surface_polar
-connolly_surf_hydrophob
-rotatable_bonds
-hydrogen_donors
-eccentricity
-std_dim1
-hia_measured
-molecular_weight
-connolly_surf_pol_percent
-logP
-hydrogen_acceptors
-dipol
-#
-# JOELib resolved atom property transformation descriptors
-#
-$REGEXP$ Global_topological_charge_index_\d+
-$REGEXP$ .*Auto_correlation:.+:\d+
-$REGEXP$ .*Atom_mass:\d+
-$REGEXP$ [^:]+Atom_valence:\d+
-$REGEXP$ .*Atom_valence:\d+
-$REGEXP$ .*Atom_van_der_waals_volume:\d+
-$REGEXP$ .*Atom_in_conjugated_environment:\d+
-$REGEXP$ .*Burden_modified_eigenvalues:.+:\d+
-$REGEXP$ .*Conjugated_electrotopological_state_index:\d+
-$REGEXP$ .*Conjugated_topological_distance:\d+
-$REGEXP$ .*Electronegativity_pauling:\d+
-$REGEXP$ .*Electrotopological_state_index:\d+
-$REGEXP$ .*Electrogeometrical_state_index:\d+
-$REGEXP$ .*Electron_affinity:\d+
-$REGEXP$ .*Gasteiger_Marsili:\d+
-$REGEXP$ .*Graph_potentials:\d+
-$REGEXP$ .*Intrinsic_state:\d+
-$REGEXP$ .*Atom_is_negative:\d+
-$REGEXP$ .*Atom_in_acceptor:\d+
-$REGEXP$ .*Atom_in_donor_or_acceptor:\d+
-$REGEXP$ .*Atom_in_donor:\d+
-$REGEXP$ .*Atom_in_ring:\d+
-$REGEXP$ .*Atom_is_positive:\d+
-$REGEXP$ .*Atom_in_terminal_carbon:\d+
-$REGEXP$ .*AtomENAllredRochow:\d+
-$REGEXP$ .*AtomENPauling:\d+
-$REGEXP$ .*AtomElectronAffinity:\d+
-$REGEXP$ .*AtomExplicitHydrogenCount:\d+
-$REGEXP$ .*AtomFreeElectronsCount:\d+
-$REGEXP$ .*AtomFreeOxygenCount:\d+
-$REGEXP$ .*AtomHeavyValence:\d+
-$REGEXP$ .*AtomHeteroValence:\d+
-$REGEXP$ .*AtomImplicitHydrogenCount:\d+
-$REGEXP$ .*AtomImplicitValence:\d+
-$REGEXP$ .*AtomInAcceptor:\d+
-$REGEXP$ .*AtomInAromaticSystem:\d+
-$REGEXP$ .*AtomInConjEnvironment:\d+
-$REGEXP$ .*AtomInDonor:\d+
-$REGEXP$ .*AtomInTerminalCarbon:\d+
-$REGEXP$ .*AtomIsAmideNitrogen:\d+
-$REGEXP$ .*AtomIsAmideNitrogen:\d+
-$REGEXP$ .*AtomIsAromaticNOxide:\d+
-$REGEXP$ .*AtomIsAxial:\d+
-$REGEXP$ .*AtomIsCarbon:\d+
-$REGEXP$ .*AtomIsCarboxylOxygen:\d+
-$REGEXP$ .*AtomIsChiral:\d+
-$REGEXP$ .*AtomIsClockwise:\d+
-$REGEXP$ .*AtomIsClockwise:\d+
-$REGEXP$ .*AtomIsElectronegative:\d+
-$REGEXP$ .*AtomIsHalogen:\d+
-$REGEXP$ .*AtomIsHeteroatom:\d+
-$REGEXP$ .*AtomIsNegative:\d+
-$REGEXP$ .*AtomIsNitrogen:\d+
-$REGEXP$ .*AtomIsNonPolarHydrogen:\d+
-$REGEXP$ .*AtomIsOxygen:\d+
-$REGEXP$ .*AtomIsPhosphateOxygen:\d+
-$REGEXP$ .*AtomIsPhosphorus:\d+
-$REGEXP$ .*AtomIsPolarHydrogen:\d+
-$REGEXP$ .*AtomIsPositive:\d+
-$REGEXP$ .*AtomIsUnsaturated:\d+
-$REGEXP$ .*AtomIsUnsaturated:\d+
-$REGEXP$ .*AtomKekuleBondOrderSum:\d+
-$REGEXP$ .*AtomMass:\d+
-$REGEXP$ .*AtomVanDerWaalsVolume:\d+
-$REGEXP$ .*CharacteristicPolynomialCoefficients:\d+
-$REGEXP$ .*ConjElectroTopolState:\d+
-$REGEXP$ .*ElectrotopologicalState:\d+
-$REGEXP$ .*GraphPotentials:\d+
-$REGEXP$ .*IntrinsicState:\d+
-$REGEXP$ .*AtomIsAlphaBetaUnsaturated:\d+
-$REGEXP$ .*AtomIsSulfateOxygen:\d+
-$REGEXP$ .*AtomInDonAcc:\d+
-$REGEXP$ .*ConjugatedTopologicalDistance:\d+
-$REGEXP$ .*AtomBondOrderSum:\d+
-$REGEXP$ .*ElectrogeometricalState:\d+
-$REGEXP$ .*AtomIsSulfur:\d+
-$REGEXP$ .*AtomPartialCharge:\d+
-$REGEXP$ .*AtomIsHydrogen:\d+
-$REGEXP$ .*AtomValence:\d+
-$REGEXP$ .*AtomHybridisation:\d+
-$REGEXP$ .*AtomIsNitroOxygen:\d+
-$REGEXP$ .*AtomIsAntiClockwise:\d+
-$REGEXP$ .*AtomInRingsCount:\d+
-$REGEXP$ .*AtomENSanderson:\d+
-$REGEXP$ .*AtomInRing:\d+
-$REGEXP$ .*CharacteristicPolynomial:\d+
-$REGEXP$ .*AtomValenceSum:\d+
-#################################################################################
-$JOELIB_RESULT$ joelib2.feature.result.BooleanResult
-$REGEXP$ SMARTS_b_.*
-$REGEXP$ SMARTS_MACCS_.*
-$REGEXP$ SMARTS_SSKey_.*
-#################################################################################
-#
-# MOE special descriptors
-#
-$JOELIB_RESULT$ joelib2.feature.result.IntBitArrayResult
-FP:MACCS
-#################################################################################
-$JOELIB_RESULT$ joelib2.feature.result.BitArrayResult
-dy_fp
-#################################################################################
-#################################################################################
diff --git a/java/joelib2/data/plain/molconnz350.txt b/java/joelib2/data/plain/molconnz350.txt
deleted file mode 100644
index 1118ef7..0000000
--- a/java/joelib2/data/plain/molconnz350.txt
+++ /dev/null
@@ -1,67 +0,0 @@
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-id nvx nrings ncirc nelem fw aname
-x0 x1 x2 xp3 xp4 xp5 xp6 xp7 xp8 xp9 xp10
-xv0 xv1 xv2 xvp3 xvp4 xvp5 xvp6 xvp7 xvp8 xvp9 xvp10
-xc3 xc4 xpc4 xch3 xch4 xch5 xch6 xch7 xch8 xch9 xch10
-xvc3 xvc4 xvpc4 xvch3 xvch4 xvch5 xvch6 xvch7 xvch8 xvch9 xvch10
-dx0 dx1 dx2 dxp3 dxp4 dxp5 dxp6 dxp7 dxp8 dxp9 dxp10
-dxv0 dxv1 dxv2 dxvp3 dxvp4 dxvp5 dxvp6 dxvp7 dxvp8 dxvp9 dxvp10
-k0 k1 k2 k3 ka1 ka2 ka3 si totop sumI sumDELI tets2 phia
-s1 s2 s3 s4 s5 s6 s7 s8 s9 s10 s11 s12 s13 s14 s15
-s16 s17 s18 s19 s20 s21 s22 s23 s24 s25 s26 s27 s28 s29 s30
-s31 s32 s33 s34 s35 s36 s37 s38 s39 s40 s41 s42 s43 s44 s45
-s46 s47 s48 s49 s50 s51 s52 s53 s54 s55 s56 s57 s58 s59 s60
-s61 s62 s63 s64 s65 s66 s67 s68 s69 s70 s71 s72 s73 s74 s75
-s76 s77 s78 s79 s80 s81 s82 s83 s84 s85 s86 s87 s88 s89 s90
-SHsOH SHdNH SHsSH SHsNH2 SHssNH SHtCH SHother SHCHnX Hmax Gmax Hmin Gmin Hmaxpos Hminneg
-SsLi SssBe SssssBem SssBH SsssB SssssBm SsCH3 SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC
-StsC SdssC SaasC SaaaC SssssC SsNH3p SsNH2 SssNH2p SdNH SssNH SaaNH StN SsssNHp SdsN
-SaaN SsssN SddsN SaasN SssssNp SsOH SdO SssO SaaO SsF SsSiH3 SssSiH2 SsssSiH SssssSi
-SsPH2 SssPH SsssP SdsssP SsssssP SsSH SdS SssS SaaS SdssS SddssS SssssssS SsCl SsGeH3
-SssGeH2 SsssGeH SssssGe SsAsH2 SssAsH SsssAs SdsssAs SsssssAs SsSeH SdSe SssSe SaaSe SdssSe SddssSe
-SsBr SsSnH3 SssSnH2 SsssSnH SssssSn SsI SsPbH3 SssPbH2 SsssPbH SssssPb
-CHsOH CHdNH CHsSH CHsNH2 CHssNH CHtCH CHother CHCHnX CHmax CGmax CHmin CGmin CHmaxpos CHminneg
-CsLi CssBe CssssBe CssBH CsssB CssssB CsCH3 CdCH2 CssCH2 CtCH CdsCH CaaCH CsssCH CddC
-CtsC CdssC CaasC CaaaC CssssC CsNH3 CsNH2 CssNH2 CdNH CssNH CaaNH CtN CsssNH CdsN
-CaaN CsssN CddsN CaasN CssssNp CsOH CdO CssO CaaO CsF CsSiH3 CssSiH2 CsssSiH CssssSi
-CsPH2 CssPH CsssP CdsssP CsssssP CsSH CdS CssS CaaS CdssS CddssS CssssssS CsCl CsGeH3
-CssGeH2 CsssGeH CssssGe CsAsH2 CssAsH CsssAs CdsssAs CsssssAs CsSeH CdSe CssSe CaaSe CdssSe CddssSe
-CsBr CsSnH3 CssSnH2 CsssSnH CssssSn CsI CsPbH3 CssPbH2 CsssPbH CssssPb
-Hs1 Hs2 Hs3 Hs4 Hs5 Hs6 Hs7 Hs8 Hs9 Hs10 Hs11 Hs12 Hs13 Hs14 Hs15
-Hs16 Hs17 Hs18 Hs19 Hs20 Hs21 Hs22 Hs23 Hs24 Hs25 Hs26 Hs27 Hs28 Hs29 Hs30
-Hs31 Hs32 Hs33 Hs34 Hs35 Hs36 Hs37 Hs38 Hs39 Hs40 Hs41 Hs42 Hs43 Hs44 Hs45
-Hs46 Hs47 Hs48 Hs49 Hs50 Hs51 Hs52 Hs53 Hs54 Hs55 Hs56 Hs57 Hs58 Hs59 Hs60
-Hs61 Hs62 Hs63 Hs64 Hs65 Hs66 Hs67 Hs68 Hs69 Hs70 Hs71 Hs72 Hs73 Hs74 Hs75
-Hs76 Hs77 Hs78 Hs79 Hs80 Hs81 Hs82 Hs83 Hs84 Hs85 Hs86 Hs87 Hs88 Hs89 Hs90
-idw idwbar idc idcbar W Wp pf Wt knotp knotpv nclass numHBd numwHBd numHBa
-nxp1 nxp2 nxp3 nxp4 nxp5 nxp6 nxp7 nxp8 nxp9 nxp10 nxc3 nxc4 nxpc4 nxch3 nxch4 nxch5 nxch6 nxch7 nxch8 nxch9 nxch10 ntpath diam muldiam rad mulrad ishape
-nasH nasHe nasLi nasBe nasB nasC nasN nasO nasF nasNe nasNa nasMg nasAl nasSi nasP nasS nasCl nasAr nasK nasCa nasSc nasTi nasV nasCr nasMn nasFe nasCo nasNi nasCu nasZn
-nasGa nasGe nasAs nasSe nasBr nasKr nasRb nasSr nasY nasZr nasNb nasMo nasTc nasRu nasRh nasPd nasAg nasCd nasIn nasSn nasSb nasTe nasI nasXe nasCs nasBa nasLa nasHf nasTa nasW
-nasRe nasOs nasIr nasPt nasAu nasHg nasTl nasPb nasBi nasPo nasAt nasRn
-nd1 nd2 nd3 nd4 nd5 nd6 ne11 ne12 ne13 ne14 ne15 ne16 ne22 ne23 ne24 ne25 ne26 ne33 ne34 ne35 ne36 ne44 ne45 ne46 ne55 ne56 ne66 tg tg3 tm tm3
-n2pe11 n2pe12 n2pe13 n2pe14 n2pe15 n2pe16 n2pe22 n2pe23 n2pe24 n2pe25 n2pe26 n2pe33 n2pe34 n2pe35 n2pe36 n2pe44 n2pe45 n2pe46 n2pe55 n2pe56 n2pe66
-n3pe11 n3pe12 n3pe13 n3pe14 n3pe15 n3pe16 n3pe22 n3pe23 n3pe24 n3pe25 n3pe26 n3pe33 n3pe34 n3pe35 n3pe36 n3pe44 n3pe45 n3pe46 n3pe55 n3pe56 n3pe66
-n4pe11 n4pe12 n4pe13 n4pe14 n4pe15 n4pe16 n4pe22 n4pe23 n4pe24 n4pe25 n4pe26 n4pe33 n4pe34 n4pe35 n4pe36 n4pe44 n4pe45 n4pe46 n4pe55 n4pe56 n4pe66
-ec1 ec2 ec3 ec4 ec5 ec6 ec7 ec8 ec9 ec10 ec11 ec12 ec13 ec14 ec15 ec16 ec17 ec18 ec19 ec20 ec21 ec22 ec23 ec24 ec25 ec26 ec27 ec28 ec29 ec30
-ec31 ec32 ec33 ec34 ec35 ec36 ec37 ec38 ec39 ec40 ec41 ec42 ec43 ec44 ec45 ec46 ec47 ec48 ec49 ec50 ec51 ec52 ec53 ec54 ec55 ec56 ec57 ec58 ec59 ec60
-ec61 ec62 ec63 ec64 ec65 ec66 ec67 ec68 ec69 ec70 ec71 ec72 ec73 ec74 ec75 ec76 ec77 ec78 ec79 ec80 ec81 ec82 ec83 ec84 ec85 ec86 ec87 ec88 ec89 ec90
-SHCsats SHCsatu SHvin SHtvin SHavin SHarom SHHBD SHWHBD SHHBA Qv
-NHBint2 NHBint3 NHBint4 NHBint5 NHBint6 NHBint7 NHBint8 NHBint9 NHBint10 SHBint2 SHBint3 SHBint4 SHBint5 SHBint6 SHBint7 SHBint8 SHBint9 SHBint10
-elem1 elem2 elem3 elem4 elem5 elem6 elem7 elem8
-count1 count2 count3 count4 count5 count6 count7 count8
diff --git a/java/joelib2/data/plain/phmodel.txt b/java/joelib2/data/plain/phmodel.txt
deleted file mode 100644
index 5ae19fa..0000000
--- a/java/joelib2/data/plain/phmodel.txt
+++ /dev/null
@@ -1,127 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.3 $
-RELEASE_DATE: $Date: 2005/01/28 13:49:11 $
-
-##########################################################################
-#
-# TRANSFORM: chemical transforms can be used to modify formal charges, bond
-# orders, and to delete atoms (i.e hydrogens). Changes are applied
-# to vector bound atoms (use the [:#] SMARTS notation) and bonds
-# between vector bound atoms.
-# SEEDCHARGE: used to seed partial charges. Seed partial charges
-# are used as initial values in Gasteiger-Marsili charge calculation
-#
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-#carboxylic acid
-TRANSFORM O=CO[#1:1] >> O=CO
-TRANSFORM O=C[OQ1-0:1] >> O=C[O-:1]
-
-#charged amine
-TRANSFORM [N^3;!$(N~[!#6;!#1]):1] >> [N+:1]
-
-#imidazole: note pKa=7.0, histidine pKa=6.0
-#if you uncomment this, also uncomment the seedcharge statement below
-#TRANSFORM [nQ2:1]1c[nH]cc1 >> [n+:1]1c[nH]cc1
-
-#imine
-TRANSFORM [NQ3+0:1]=[#6] >> [NQ3+:1]=[#6]
-
-#tetrazole
-TRANSFORM [nQ2:1]([#1:2])1[nQ2-0][nQ2-0][nQ2-0]c1 >> [n-:1]1nnnc1
-TRANSFORM [nQ2-0]1[nQ2:1]([#1:2])[nQ2-0][nQ2-0]c1 >> n1[n-:1]nnc1
-TRANSFORM [nQ2-0:1]1[nQ2-0][nQ2-0][nQ2-0]c1 >> [n-:1]1nnnc1
-
-#azide
-TRANSFORM [NQ2:1]=[NQ2:2]=A >> [N:1]=[N+:2]=A
-TRANSFORM [NQ1:1]=[NQ2:2]=A >> [N-:1]=[N+:2]=A
-
-#hydroxamic acid
-TRANSFORM O=CN[OQ1-0:1][#1:2] >> O=CN[O-:1]
-TRANSFORM O=CN[OQ1-0:1] >> O=CN[O-:1]
-
-#sulfinic acid
-TRANSFORM [SQ3](=O)[OQ1:1] >> [SQ3](=O)[O-:1]
-TRANSFORM [SQ3](=O)[O:1][#1:2] >> [SQ3](=O)[O-:1]
-
-#sulfonic acid
-TRANSFORM [SQ4]([!Q1])(=O)(=O)[OQ1:1] >> [SQ4]([!Q1])(=O)(=O)[O-:1]
-TRANSFORM [SQ4]([!Q1])(=O)(=O)[O:1][#1:2] >> [SQ4]([!Q1])(=O)(=O)[O-:1]
-
-#sulfuric acid
-TRANSFORM [SQ4]([!Q1])(=O)(=O)[OQ1:1] >> [SQ4]([!Q1])(=O)(=O)[O-:1]
-TRANSFORM [SQ4]([!Q1])(=O)(=O)[O:1][#1:2] >> [SQ4]([!Q1])(=O)(=O)[O-:1]
-
-#guanidine or amidine
-# causes problem in SMARTS parser
-#TRANSFORM [#6^2+0:1](=[N^2+0:2])(-[N^2]) >> [#6+:1](=N-:2)(-N)
-
-#phosphoate ester
-TRANSFORM [PQ4](=O)([OQ2])([OQ2])[OQ1:1] >> [PQ4](=O)([OQ2])([OQ2])[O-:1]
-TRANSFORM [PQ4](=O)([OQ2])([OQ2])[OQ1:1][#1:2] >> [PQ4](=O)([OQ2])([OQ2])[O-:1]
-
-#phosphoric acid
-TRANSFORM O=P([!Q1])([O:1][#1:2])[O:3][#1:4] >> O=P([*Q2,*Q3])([O:1])[O:3]
-TRANSFORM O=P([!Q1])([O:1][#1:2])[OQ1] >> O=P([!Q1])([O:1])O
-TRANSFORM O=P([*Q2,*Q3])([OQ1:1])[OQ1:2] >> O=P([*Q2,*Q3])([O-:1])[O-:2]
-
-#phosphate
-
-#
-# Seeding partial charges for gasteiger-marsili calculation
-#
-#carboxylic acid
-SEEDCHARGE C(=O)[O-] 0.0 -0.5 -0.5
-
-#amines
-SEEDCHARGE [N+] 1.0
-#tetrazole
-SEEDCHARGE [nQ2]1[nQ2][nQ2][nQ2]c1 -0.2 -0.2 -0.2 -0.2 -0.2
-
-#sulfinic
-SEEDCHARGE [SQ3](=O)[O-] 0.0 -0.5 -0.5
-#sulfuric acid
-SEEDCHARGE [SQ4](=O)(=O)([O-])[OH1] 0.0 -0.33 -0.33 -0.33 0.0
-#sulfonic acid
-SEEDCHARGE [SQ4]([Q2])(~[OQ1])(~[OQ1])~[OQ1] 0.0 0.0 -0.33 -0.33 -0.33
-
-#guanidine
-SEEDCHARGE [#7^2]~[C^2](~[N^2])~[N^2] 0.33 0.0 0.33 0.33
-
-#amidine
-SEEDCHARGE [#6]~[C^2](~[N^2])~[N^2] 0.0 0.0 0.5 0.5
-
-#phosphoate ester
-SEEDCHARGE [PQ4](=O)([OQ2])([OQ2])[OQ1] 0.0 -0.5 0.0 0.0 -0.5
-#phosphoric acid
-SEEDCHARGE O=P([!Q1])([O-])[O-] -0.66 0.0 0.0 -0.66 -0.66
-
-
-#phosphuric acid
-SEEDCHARGE P(=O)(=O)([O-])[O-] 0.0 0.0 0.0 -0.5 -0.5
-#phosphonic acid
-SEEDCHARGE [#6]P(~[OQ1])(~[OQ1])~[OQ1] 0.0 0.0 -0.33 -0.33 -0.33
-
-#hydroxamic acid
-SEEDCHARGE O=C[N;!$(N(C=O)C=O)][OQ1] -0.5 0.0 0.0 -0.5
-SEEDCHARGE O=CN([OQ1])NC=O -0.33 0.0 0.0 -0.33 0.0 -0.33
-
-#imidazole: note pKa=7.0, histidine pKa=6.0
-#if you uncomment this, also uncomment the seedcharge statement below
-#SEEDCHARGE [n+H]1c[nH]cc1 0.5 0.0 0.5 0.0 0.0
diff --git a/java/joelib2/data/plain/resdata.txt b/java/joelib2/data/plain/resdata.txt
deleted file mode 100644
index d96496b..0000000
--- a/java/joelib2/data/plain/resdata.txt
+++ /dev/null
@@ -1,1145 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-RES ALA
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 3HB CB 1
-END
-
-RES ARG
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM NE Ng+ 2
-ATOM CZ C+ 2
-ATOM NH2 Ng+ 2
-ATOM NH1 Ng+ 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE 1
-BOND NE CZ 2
-BOND CZ NH2 1
-BOND CZ NH1 1
-BOND N H 1
-BOND HN N 1
-BOND NH1 1HH1 1
-BOND NH1 2HH1 1
-BOND NE HE 1
-BOND NH2 1HH2 1
-BOND NH2 2HH2 1
-BOND NH1 HH1 1
-BOND NH2 HH2 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-END
-
-RES ARZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM NE Ng+ 2
-ATOM CZ C+ 2
-ATOM NH2 Ng+ 2
-ATOM NH1 Ng+ 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE 1
-BOND NE CZ 1
-BOND CZ NH2 1
-BOND CZ NH1 2
-BOND N H 1
-BOND N HN 1
-BOND NH1 HH1 1
-BOND NE HE 1
-BOND NH2 1HH2 1
-BOND NH2 2HH2 1
-END
-
-RES ASN
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM ND2 Nam 2
-ATOM OD1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND2 1
-BOND CG OD1 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND ND2 1HD2 1
-BOND ND2 2HD2 1
-BOND ND2 HD2 1
-END
-
-RES ASP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM OD2 O2 2
-ATOM OD1 O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG OD2 2
-BOND CG OD1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-END
-
-RES ASH
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM OD2 O3 3
-ATOM OD1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG OD2 1
-BOND CG OD1 2
-BOND N H 1
-BOND N HN 1
-BOND OD2 HD2 1
-END
-
-RES CYS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM SG S3 3
-BOND SG CB 1
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB SG 1
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND SG HG 1
-END
-
-RES CYX
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM SG S3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB SG 1
-BOND N H 1
-END
-
-RES GLN
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM NE2 Nam 2
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND NE2 1HE2 1
-BOND NE2 2HE2 1
-BOND NE2 HE2 1
-END
-
-RES GLU
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM OE2 O3 3
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD OE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND N 1H 1
-BOND N 2H 1
-BOND N 3H 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-END
-
-RES GLY
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM C Cac 2
-ATOM O O2 2
-BOND CA N 1
-BOND CA C 1
-BOND C O 2
-BOND N H 1
-BOND N HN 1
-BOND 1HA CA 1
-BOND 2HA CA 1
-END
-
-RES GLZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM OE2 O3 3
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD OE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND OE2 HE2 1
-END
-
-RES HID
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C C3 3
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 N2 2
-ATOM CE1 C2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 2
-BOND CE1 ND1 1
-BOND N H 1
-BOND ND1 HD1 1
-END
-
-RES HIE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 1
-BOND CE1 ND1 1
-BOND N H 1
-BOND NE2 HE2 1
-END
-
-RES HIP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 1
-BOND CE1 ND1 1
-BOND N H 1
-BOND ND1 HD1 1
-BOND NE2 HE2 1
-END
-
-RES HIS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 2
-BOND CE1 ND1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD ND1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND ND1 HD1 1
-BOND NE2 HE2 1
-END
-
-RES ILE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM CG1 C3 3
-ATOM CD1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB CG1 1
-BOND CG1 CD1 1
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND HB CB 1
-BOND 1HG1 CG1 1
-BOND 2HG1 CG1 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-BOND 1HD1 CD1 1
-BOND 2HD1 CD1 1
-BOND 3HD1 CD1 1
-END
-
-RES LEU
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD1 C3 3
-ATOM CD2 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 1
-BOND CG CD2 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD1 CD1 1
-BOND 2HD1 CD1 1
-BOND 3HD1 CD1 1
-BOND 1HD2 CD2 1
-BOND 2HD2 CD2 1
-BOND 3HD2 CD2 1
-BOND HG CG 1
-END
-
-RES LYS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM CE C3 3
-ATOM NZ N3+ 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD CE 1
-BOND CE NZ 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HE CE 1
-BOND 2HE CE 1
-BOND NZ 3HZ 1
-BOND NZ HZ3 1
-BOND NZ 2HZ 1
-BOND NZ HZ2 1
-BOND NZ 1HZ 1
-BOND NZ HZ1 1
-END
-
-RES LYZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM CE C3 3
-ATOM NZ N3+ 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD CE 1
-BOND CE NZ 1
-BOND N H 1
-BOND NZ HZ2 1
-BOND NZ HZ1 1
-END
-
-RES MET
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM SD S3 3
-ATOM CE C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG SD 1
-BOND SD CE 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HE CE 1
-BOND 2HE CE 1
-BOND 3HE CE 1
-END
-
-RES PHE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM CE1 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 1
-BOND CG CD2 2
-BOND CD2 CE2 1
-BOND CE2 CZ 2
-BOND CZ CE1 1
-BOND CE1 CD1 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND 2HE CE2 1
-BOND HZ CZ 1
-END
-
-RES PRO
-ATOM CA C3 3
-ATOM C Cac 2
-ATOM CB C3 3
-ATOM N Nam 2
-ATOM CD C3 3
-ATOM CG C3 3
-ATOM O O2 2
-BOND CA C 1
-BOND CA CB 1
-BOND CA N 1
-BOND N CD 1
-BOND CD CG 1
-BOND CG CB 1
-BOND C O 2
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND HA CA 1
-BOND HN N 1
-END
-
-RES PSE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-ATOM PD P3 3
-ATOM OE2 O- 3
-ATOM OE3 O- 3
-ATOM OE1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND OG PD 1
-BOND PD OE2 1
-BOND PD OE3 1
-BOND PD OE1 1
-BOND N H 1
-END
-
-RES PSM
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-ATOM PD P3 3
-ATOM OE2 O- 3
-ATOM OE3 O- 3
-ATOM OE1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND OG PD 1
-BOND PD OE2 1
-BOND PD OE3 1
-BOND PD OE1 1
-BOND N H 1
-BOND OE3 HE3 1
-END
-
-RES PTM
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-ATOM PQ P3 3
-ATOM OI3 O- 3
-ATOM OI2 O- 3
-ATOM OI1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND OH PQ 1
-BOND PQ OI3 1
-BOND PQ OI2 1
-BOND PQ OI1 1
-BOND N H 1
-BOND OI2 HI2 1
-END
-
-RES PTY
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-ATOM PQ P3 3
-ATOM OI3 O- 3
-ATOM OI2 O- 3
-ATOM OI1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND OH PQ 1
-BOND PQ OI3 1
-BOND PQ OI2 1
-BOND PQ OI1 1
-BOND N H 1
-END
-
-RES SER
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND OG HG 1
-END
-
-RES THR
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM OG1 O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB OG1 1
-BOND N H 1
-BOND HN N 1
-BOND N 1H 1
-BOND N 2H 1
-BOND N 3H 1
-BOND OG1 HG1 1
-BOND OG1 1HG 1
-BOND HB CB 1
-BOND HA CA 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-END
-
-RES TRP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE3 Car 2
-ATOM CE2 Car 2
-ATOM CZ2 Car 2
-ATOM NE1 Nar 2
-ATOM CH2 Car 2
-ATOM CZ3 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE3 2
-BOND CD2 CE2 1
-BOND CE2 CZ2 2
-BOND CE2 NE1 1
-BOND NE1 CD1 1
-BOND CZ2 CH2 1
-BOND CH2 CZ3 2
-BOND CZ3 CE3 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 1HE CE1 1
-BOND 2HZ CZ2 1
-BOND 3HZ CZ3 1
-BOND 3HE CE3 1
-BOND 2HH CH2 1
-BOND NE1 HE1 1
-BOND NE1 1HE 1
-END
-
-RES TYR
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND N H 1
-BOND OH HH 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND 2HE CE2 1
-BOND HZ CZ 1
-END
-
-RES VAL
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM CG1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB CG1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND HB CB 1
-BOND 1HG1 CG1 1
-BOND 2HG1 CG1 1
-BOND 3HG1 CG1 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-END
-
-RES TIP
-ATOM OH2 O3 3
-BOND OH2 H1 1
-BOND OH2 H2 1
-END
-
-RES HOH
-ATOM O O3 3
-ATOM 1H
-ATOM 2H
-BOND O 1H 1
-BOND O 2H 1
-END
-
-RES WAT
-ATOM O O3 3
-ATOM H1
-ATOM H2
-BOND O H1 1
-BOND O H2 1
-END
-
-RES INH
-ATOM P
-ATOM O1P
-ATOM O2P
-ATOM O3P
-ATOM O5
-ATOM C5
-ATOM C4
-ATOM O4
-ATOM C3
-ATOM C1
-ATOM O3
-ATOM C2
-ATOM O2
-ATOM N9
-ATOM C8
-ATOM N7
-ATOM C6
-ATOM O6
-ATOM N1
-ATOM N3
-BOND P O1P 2
-BOND P O2P 1
-BOND P O3P 1
-BOND P O5 1
-BOND O5 C5 1
-BOND C5 C4 1
-BOND C4 O4 1
-BOND C4 C3 1
-BOND O4 C1 1
-BOND C3 O3 1
-BOND C3 C2 1
-BOND O3 H1 1
-BOND C2 O2 1
-BOND C2 C1 1
-BOND O2 H2 1
-BOND C1 N9 1
-BOND N9 C8 1
-BOND N9 C4 1
-BOND C8 N7 2
-BOND N7 C5 1
-BOND C5 C6 1
-BOND C6 O6 2
-BOND C6 N1 1
-BOND N1 C2 1
-BOND N1 H3 1
-BOND C2 N3 2
-BOND N3 C4 1
-END
-
-RES UMP
-ATOM N1
-ATOM C2
-ATOM C6
-ATOM C1
-ATOM N3
-ATOM O2
-ATOM C4
-ATOM C5
-ATOM O4
-ATOM C3
-ATOM O3
-ATOM O5
-ATOM P
-ATOM O1P
-ATOM O2P
-ATOM O3P
-BOND N1 C2 1
-BOND N1 C6 1
-BOND N1 C1 1
-BOND C2 N3 1
-BOND C2 O2 1
-BOND C2 H5 1
-BOND N3 C4 1
-BOND N3 H1 1
-BOND C4 C5 1
-BOND C4 O4 1
-BOND C4 H6 1
-BOND C5 C6 1
-BOND C5 H7 1
-BOND C5 H8 1
-BOND C6 H9 1
-BOND C6 H10 1
-BOND O2 H2 1
-BOND O4 H3 1
-BOND C1 C2 1
-BOND C1 O4 1
-BOND C1 H11 1
-BOND C2 C3 1
-BOND C2 H12 1
-BOND C2 H13 1
-BOND C3 C4 1
-BOND C3 O3 1
-BOND C3 H14 1
-BOND C4 H15 1
-BOND O3 H4 1
-BOND C5 O5 1
-BOND C5 H16 1
-BOND C5 H17 1
-BOND O5 P 1
-BOND P O1P 2
-BOND P O2P 2
-BOND P O3P 2
-END
-
-RES HED
-ATOM C1
-ATOM O1
-ATOM C2
-ATOM S3
-ATOM S4
-ATOM C5
-ATOM C6
-ATOM O6
-BOND C1 O1 2
-BOND C1 C2 1
-BOND C2 S3 1
-BOND S3 S4 1
-BOND S4 C5 1
-BOND C5 C6 1
-BOND C6 O6 2
-END
-
-RES HEM
-ATOM FE
-ATOM NA
-ATOM NB
-ATOM NC
-ATOM ND
-ATOM CHA
-ATOM C1A
-ATOM C4D
-ATOM CHB
-ATOM C4A
-ATOM C1B
-ATOM CHC
-ATOM C4B
-ATOM C1C
-ATOM CHD
-ATOM C4C
-ATOM C1D
-ATOM C2A
-ATOM C3A
-ATOM CAA
-ATOM CMA
-ATOM CBA
-ATOM CGA
-ATOM O1A
-ATOM O2A
-ATOM C2B
-ATOM C3B
-ATOM CMB
-ATOM CAB
-ATOM CBB
-ATOM C2C
-ATOM C3C
-ATOM CMC
-ATOM CAC C3 3
-ATOM CBC
-ATOM C2D
-ATOM C3D
-ATOM CMD
-ATOM CAD
-ATOM CBD
-ATOM CGD
-ATOM O1D
-ATOM O2D
-BOND FE NA 1
-BOND FE NB 1
-BOND FE NC 1
-BOND FE ND 1
-BOND CHA C1A 1
-BOND CHA C4D 1
-BOND CHB C4A 1
-BOND CHB C1B 1
-BOND CHC C4B 1
-BOND CHC C1C 1
-BOND CHD C4C 1
-BOND CHD C1D 1
-BOND NA C1A 1
-BOND NA C4A 1
-BOND C1A C2A 1
-BOND C2A C3A 1
-BOND C2A CAA 1
-BOND C3A C4A 1
-BOND C3A CMA 1
-BOND CAA CBA 1
-BOND CBA CGA 1
-BOND CGA O1A 2
-BOND CGA O2A 1
-BOND NB C1B 1
-BOND NB C4B 1
-BOND C1B C2B 1
-BOND C2B C3B 1
-BOND C2B CMB 1
-BOND C3B C4B 1
-BOND C3B CAB 1
-BOND CAB CBB 1
-BOND NC C1C 1
-BOND NC C4C 1
-BOND C1C C2C 1
-BOND C2C C3C 1
-BOND C2C CMC 1
-BOND C3C C4C 1
-BOND C3C CAC 1
-BOND CAC CBC 1
-BOND ND C1D 1
-BOND ND C4D 1
-BOND C1D C2D 1
-BOND C2D C3D 1
-BOND C2D CMD 1
-BOND C3D C4D 1
-BOND C3D CAD 1
-BOND CAD CBD 1
-BOND CBD CGD 1
-BOND CGD O1D 2
-BOND CGD O2D 1
-END
diff --git a/java/joelib2/data/plain/residue.txt b/java/joelib2/data/plain/residue.txt
deleted file mode 100644
index d96496b..0000000
--- a/java/joelib2/data/plain/residue.txt
+++ /dev/null
@@ -1,1145 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-RES ALA
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 3HB CB 1
-END
-
-RES ARG
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM NE Ng+ 2
-ATOM CZ C+ 2
-ATOM NH2 Ng+ 2
-ATOM NH1 Ng+ 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE 1
-BOND NE CZ 2
-BOND CZ NH2 1
-BOND CZ NH1 1
-BOND N H 1
-BOND HN N 1
-BOND NH1 1HH1 1
-BOND NH1 2HH1 1
-BOND NE HE 1
-BOND NH2 1HH2 1
-BOND NH2 2HH2 1
-BOND NH1 HH1 1
-BOND NH2 HH2 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-END
-
-RES ARZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM NE Ng+ 2
-ATOM CZ C+ 2
-ATOM NH2 Ng+ 2
-ATOM NH1 Ng+ 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE 1
-BOND NE CZ 1
-BOND CZ NH2 1
-BOND CZ NH1 2
-BOND N H 1
-BOND N HN 1
-BOND NH1 HH1 1
-BOND NE HE 1
-BOND NH2 1HH2 1
-BOND NH2 2HH2 1
-END
-
-RES ASN
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM ND2 Nam 2
-ATOM OD1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND2 1
-BOND CG OD1 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND ND2 1HD2 1
-BOND ND2 2HD2 1
-BOND ND2 HD2 1
-END
-
-RES ASP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM OD2 O2 2
-ATOM OD1 O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG OD2 2
-BOND CG OD1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-END
-
-RES ASH
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM OD2 O3 3
-ATOM OD1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG OD2 1
-BOND CG OD1 2
-BOND N H 1
-BOND N HN 1
-BOND OD2 HD2 1
-END
-
-RES CYS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM SG S3 3
-BOND SG CB 1
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB SG 1
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND SG HG 1
-END
-
-RES CYX
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM SG S3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB SG 1
-BOND N H 1
-END
-
-RES GLN
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM NE2 Nam 2
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD NE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND NE2 1HE2 1
-BOND NE2 2HE2 1
-BOND NE2 HE2 1
-END
-
-RES GLU
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM OE2 O3 3
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD OE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND N 1H 1
-BOND N 2H 1
-BOND N 3H 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-END
-
-RES GLY
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM C Cac 2
-ATOM O O2 2
-BOND CA N 1
-BOND CA C 1
-BOND C O 2
-BOND N H 1
-BOND N HN 1
-BOND 1HA CA 1
-BOND 2HA CA 1
-END
-
-RES GLZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C2 2
-ATOM OE2 O3 3
-ATOM OE1 O2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD OE2 1
-BOND CD OE1 2
-BOND N H 1
-BOND OE2 HE2 1
-END
-
-RES HID
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C C3 3
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 N2 2
-ATOM CE1 C2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 2
-BOND CE1 ND1 1
-BOND N H 1
-BOND ND1 HD1 1
-END
-
-RES HIE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 1
-BOND CE1 ND1 1
-BOND N H 1
-BOND NE2 HE2 1
-END
-
-RES HIP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 1
-BOND CE1 ND1 1
-BOND N H 1
-BOND ND1 HD1 1
-BOND NE2 HE2 1
-END
-
-RES HIS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C2 2
-ATOM ND1 Npl 2
-ATOM CD2 C2 2
-ATOM NE2 Npl 2
-ATOM CE1 C2 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG ND1 1
-BOND CG CD2 2
-BOND CD2 NE2 1
-BOND NE2 CE1 2
-BOND CE1 ND1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD ND1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND ND1 HD1 1
-BOND NE2 HE2 1
-END
-
-RES ILE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM CG1 C3 3
-ATOM CD1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB CG1 1
-BOND CG1 CD1 1
-BOND N H 1
-BOND N HN 1
-BOND CA HA 1
-BOND HB CB 1
-BOND 1HG1 CG1 1
-BOND 2HG1 CG1 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-BOND 1HD1 CD1 1
-BOND 2HD1 CD1 1
-BOND 3HD1 CD1 1
-END
-
-RES LEU
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD1 C3 3
-ATOM CD2 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 1
-BOND CG CD2 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD1 CD1 1
-BOND 2HD1 CD1 1
-BOND 3HD1 CD1 1
-BOND 1HD2 CD2 1
-BOND 2HD2 CD2 1
-BOND 3HD2 CD2 1
-BOND HG CG 1
-END
-
-RES LYS
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM CE C3 3
-ATOM NZ N3+ 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD CE 1
-BOND CE NZ 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HE CE 1
-BOND 2HE CE 1
-BOND NZ 3HZ 1
-BOND NZ HZ3 1
-BOND NZ 2HZ 1
-BOND NZ HZ2 1
-BOND NZ 1HZ 1
-BOND NZ HZ1 1
-END
-
-RES LYZ
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM CD C3 3
-ATOM CE C3 3
-ATOM NZ N3+ 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD 1
-BOND CD CE 1
-BOND CE NZ 1
-BOND N H 1
-BOND NZ HZ2 1
-BOND NZ HZ1 1
-END
-
-RES MET
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG C3 3
-ATOM SD S3 3
-ATOM CE C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG SD 1
-BOND SD CE 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HE CE 1
-BOND 2HE CE 1
-BOND 3HE CE 1
-END
-
-RES PHE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM CE1 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 1
-BOND CG CD2 2
-BOND CD2 CE2 1
-BOND CE2 CZ 2
-BOND CZ CE1 1
-BOND CE1 CD1 2
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND 2HE CE2 1
-BOND HZ CZ 1
-END
-
-RES PRO
-ATOM CA C3 3
-ATOM C Cac 2
-ATOM CB C3 3
-ATOM N Nam 2
-ATOM CD C3 3
-ATOM CG C3 3
-ATOM O O2 2
-BOND CA C 1
-BOND CA CB 1
-BOND CA N 1
-BOND N CD 1
-BOND CD CG 1
-BOND CG CB 1
-BOND C O 2
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HG CG 1
-BOND 2HG CG 1
-BOND 1HD CD 1
-BOND 2HD CD 1
-BOND HA CA 1
-BOND HN N 1
-END
-
-RES PSE
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-ATOM PD P3 3
-ATOM OE2 O- 3
-ATOM OE3 O- 3
-ATOM OE1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND OG PD 1
-BOND PD OE2 1
-BOND PD OE3 1
-BOND PD OE1 1
-BOND N H 1
-END
-
-RES PSM
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-ATOM PD P3 3
-ATOM OE2 O- 3
-ATOM OE3 O- 3
-ATOM OE1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND OG PD 1
-BOND PD OE2 1
-BOND PD OE3 1
-BOND PD OE1 1
-BOND N H 1
-BOND OE3 HE3 1
-END
-
-RES PTM
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-ATOM PQ P3 3
-ATOM OI3 O- 3
-ATOM OI2 O- 3
-ATOM OI1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND OH PQ 1
-BOND PQ OI3 1
-BOND PQ OI2 1
-BOND PQ OI1 1
-BOND N H 1
-BOND OI2 HI2 1
-END
-
-RES PTY
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-ATOM PQ P3 3
-ATOM OI3 O- 3
-ATOM OI2 O- 3
-ATOM OI1 O- 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND OH PQ 1
-BOND PQ OI3 1
-BOND PQ OI2 1
-BOND PQ OI1 1
-BOND N H 1
-END
-
-RES SER
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM OG O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB OG 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND OG HG 1
-END
-
-RES THR
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM OG1 O3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB OG1 1
-BOND N H 1
-BOND HN N 1
-BOND N 1H 1
-BOND N 2H 1
-BOND N 3H 1
-BOND OG1 HG1 1
-BOND OG1 1HG 1
-BOND HB CB 1
-BOND HA CA 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-END
-
-RES TRP
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE3 Car 2
-ATOM CE2 Car 2
-ATOM CZ2 Car 2
-ATOM NE1 Nar 2
-ATOM CH2 Car 2
-ATOM CZ3 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE3 2
-BOND CD2 CE2 1
-BOND CE2 CZ2 2
-BOND CE2 NE1 1
-BOND NE1 CD1 1
-BOND CZ2 CH2 1
-BOND CH2 CZ3 2
-BOND CZ3 CE3 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 1HE CE1 1
-BOND 2HZ CZ2 1
-BOND 3HZ CZ3 1
-BOND 3HE CE3 1
-BOND 2HH CH2 1
-BOND NE1 HE1 1
-BOND NE1 1HE 1
-END
-
-RES TYR
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG Car 2
-ATOM CD1 Car 2
-ATOM CD2 Car 2
-ATOM CE2 Car 2
-ATOM CZ Car 2
-ATOM OH O3 3
-ATOM CE1 Car 2
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG 1
-BOND CG CD1 2
-BOND CG CD2 1
-BOND CD2 CE2 2
-BOND CE2 CZ 1
-BOND CZ OH 1
-BOND CZ CE1 2
-BOND CE1 CD1 1
-BOND N H 1
-BOND OH HH 1
-BOND N HN 1
-BOND HA CA 1
-BOND 1HB CB 1
-BOND 2HB CB 1
-BOND 1HD CD1 1
-BOND 2HD CD2 1
-BOND 1HE CE1 1
-BOND 2HE CE2 1
-BOND HZ CZ 1
-END
-
-RES VAL
-ATOM CA C3 3
-ATOM N Nam 2
-ATOM CB C3 3
-ATOM C Cac 2
-ATOM O O2 2
-ATOM CG2 C3 3
-ATOM CG1 C3 3
-BOND CA N 1
-BOND CA CB 1
-BOND CA C 1
-BOND C O 2
-BOND CB CG2 1
-BOND CB CG1 1
-BOND N H 1
-BOND N HN 1
-BOND HA CA 1
-BOND HB CB 1
-BOND 1HG1 CG1 1
-BOND 2HG1 CG1 1
-BOND 3HG1 CG1 1
-BOND 1HG2 CG2 1
-BOND 2HG2 CG2 1
-BOND 3HG2 CG2 1
-END
-
-RES TIP
-ATOM OH2 O3 3
-BOND OH2 H1 1
-BOND OH2 H2 1
-END
-
-RES HOH
-ATOM O O3 3
-ATOM 1H
-ATOM 2H
-BOND O 1H 1
-BOND O 2H 1
-END
-
-RES WAT
-ATOM O O3 3
-ATOM H1
-ATOM H2
-BOND O H1 1
-BOND O H2 1
-END
-
-RES INH
-ATOM P
-ATOM O1P
-ATOM O2P
-ATOM O3P
-ATOM O5
-ATOM C5
-ATOM C4
-ATOM O4
-ATOM C3
-ATOM C1
-ATOM O3
-ATOM C2
-ATOM O2
-ATOM N9
-ATOM C8
-ATOM N7
-ATOM C6
-ATOM O6
-ATOM N1
-ATOM N3
-BOND P O1P 2
-BOND P O2P 1
-BOND P O3P 1
-BOND P O5 1
-BOND O5 C5 1
-BOND C5 C4 1
-BOND C4 O4 1
-BOND C4 C3 1
-BOND O4 C1 1
-BOND C3 O3 1
-BOND C3 C2 1
-BOND O3 H1 1
-BOND C2 O2 1
-BOND C2 C1 1
-BOND O2 H2 1
-BOND C1 N9 1
-BOND N9 C8 1
-BOND N9 C4 1
-BOND C8 N7 2
-BOND N7 C5 1
-BOND C5 C6 1
-BOND C6 O6 2
-BOND C6 N1 1
-BOND N1 C2 1
-BOND N1 H3 1
-BOND C2 N3 2
-BOND N3 C4 1
-END
-
-RES UMP
-ATOM N1
-ATOM C2
-ATOM C6
-ATOM C1
-ATOM N3
-ATOM O2
-ATOM C4
-ATOM C5
-ATOM O4
-ATOM C3
-ATOM O3
-ATOM O5
-ATOM P
-ATOM O1P
-ATOM O2P
-ATOM O3P
-BOND N1 C2 1
-BOND N1 C6 1
-BOND N1 C1 1
-BOND C2 N3 1
-BOND C2 O2 1
-BOND C2 H5 1
-BOND N3 C4 1
-BOND N3 H1 1
-BOND C4 C5 1
-BOND C4 O4 1
-BOND C4 H6 1
-BOND C5 C6 1
-BOND C5 H7 1
-BOND C5 H8 1
-BOND C6 H9 1
-BOND C6 H10 1
-BOND O2 H2 1
-BOND O4 H3 1
-BOND C1 C2 1
-BOND C1 O4 1
-BOND C1 H11 1
-BOND C2 C3 1
-BOND C2 H12 1
-BOND C2 H13 1
-BOND C3 C4 1
-BOND C3 O3 1
-BOND C3 H14 1
-BOND C4 H15 1
-BOND O3 H4 1
-BOND C5 O5 1
-BOND C5 H16 1
-BOND C5 H17 1
-BOND O5 P 1
-BOND P O1P 2
-BOND P O2P 2
-BOND P O3P 2
-END
-
-RES HED
-ATOM C1
-ATOM O1
-ATOM C2
-ATOM S3
-ATOM S4
-ATOM C5
-ATOM C6
-ATOM O6
-BOND C1 O1 2
-BOND C1 C2 1
-BOND C2 S3 1
-BOND S3 S4 1
-BOND S4 C5 1
-BOND C5 C6 1
-BOND C6 O6 2
-END
-
-RES HEM
-ATOM FE
-ATOM NA
-ATOM NB
-ATOM NC
-ATOM ND
-ATOM CHA
-ATOM C1A
-ATOM C4D
-ATOM CHB
-ATOM C4A
-ATOM C1B
-ATOM CHC
-ATOM C4B
-ATOM C1C
-ATOM CHD
-ATOM C4C
-ATOM C1D
-ATOM C2A
-ATOM C3A
-ATOM CAA
-ATOM CMA
-ATOM CBA
-ATOM CGA
-ATOM O1A
-ATOM O2A
-ATOM C2B
-ATOM C3B
-ATOM CMB
-ATOM CAB
-ATOM CBB
-ATOM C2C
-ATOM C3C
-ATOM CMC
-ATOM CAC C3 3
-ATOM CBC
-ATOM C2D
-ATOM C3D
-ATOM CMD
-ATOM CAD
-ATOM CBD
-ATOM CGD
-ATOM O1D
-ATOM O2D
-BOND FE NA 1
-BOND FE NB 1
-BOND FE NC 1
-BOND FE ND 1
-BOND CHA C1A 1
-BOND CHA C4D 1
-BOND CHB C4A 1
-BOND CHB C1B 1
-BOND CHC C4B 1
-BOND CHC C1C 1
-BOND CHD C4C 1
-BOND CHD C1D 1
-BOND NA C1A 1
-BOND NA C4A 1
-BOND C1A C2A 1
-BOND C2A C3A 1
-BOND C2A CAA 1
-BOND C3A C4A 1
-BOND C3A CMA 1
-BOND CAA CBA 1
-BOND CBA CGA 1
-BOND CGA O1A 2
-BOND CGA O2A 1
-BOND NB C1B 1
-BOND NB C4B 1
-BOND C1B C2B 1
-BOND C2B C3B 1
-BOND C2B CMB 1
-BOND C3B C4B 1
-BOND C3B CAB 1
-BOND CAB CBB 1
-BOND NC C1C 1
-BOND NC C4C 1
-BOND C1C C2C 1
-BOND C2C C3C 1
-BOND C2C CMC 1
-BOND C3C C4C 1
-BOND C3C CAC 1
-BOND CAC CBC 1
-BOND ND C1D 1
-BOND ND C4D 1
-BOND C1D C2D 1
-BOND C2D C3D 1
-BOND C2D CMD 1
-BOND C3D C4D 1
-BOND C3D CAD 1
-BOND CAD CBD 1
-BOND CBD CGD 1
-BOND CGD O1D 2
-BOND CGD O2D 1
-END
diff --git a/java/joelib2/data/plain/ringlib.txt b/java/joelib2/data/plain/ringlib.txt
deleted file mode 100644
index 3fc3d75..0000000
--- a/java/joelib2/data/plain/ringlib.txt
+++ /dev/null
@@ -1,563 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-#cyclopropane
-1 [O,N,C]1~C~C1
- -1.087 0.515 1.689
- -0.366 0.112 0.388
- -1.903 0.058 0.465
-#5 membered aromatic
-1 a1aaaa1
- -1.681 0.543 1.863
- -0.587 0.320 1.034
- -1.064 -0.122 -0.194
- -2.451 -0.171 -0.125
- -2.832 0.240 1.147
-#furan and pyrole
-2 [O,N]1CCCC1
- -0.701 2.030 0.002
- 0.474 1.128 -0.196
- -0.012 -0.235 0.303
- -1.396 -0.233 -0.303
- -1.879 1.130 0.197
- 1.298 4.030 1.000
- 2.474 3.128 1.197
- 1.988 1.765 0.698
- 0.604 1.767 1.304
- 0.121 3.130 0.804
-#planar 5 membered ring
-1 [N,O]1[CX3][CX3][a,A]=,:[a,A]1
- -1.340 -0.837 0.812
- 0.040 -0.970 0.586
- 0.581 0.160 -0.228
- -0.711 0.948 -0.423
- -1.756 0.359 0.171
-#planar 5 membered ring
-1 [A]1=[A][A]=[A][A]1
- -1.340 -0.837 0.812
- 0.040 -0.970 0.586
- 0.581 0.160 -0.228
- -0.711 0.948 -0.423
- -1.756 0.359 0.171
-#planar 5 membered ring
-1 a1aaaa1
- -1.340 -0.837 0.812
- 0.040 -0.970 0.586
- 0.581 0.160 -0.228
- -0.711 0.948 -0.423
- -1.756 0.359 0.171
-#diazeneone (planar 5 ring)
-1 [C^2]1(NN=CC1)
- -3.013 2.955 0.673
- -1.925 2.096 0.474
- -2.425 0.859 0.176
- -3.707 0.862 0.168
- -4.294 2.234 0.492
-#6 membered aromatic
-1 a1aaaaa1
- -1.204 1.354 0.000
- 0.000 0.659 0.000
- 0.000 -0.732 0.000
- -1.204 -1.427 0.000
- -2.408 -0.732 0.000
- -2.408 0.658 0.000
-#cyclohexene
-2 [CX4]1[CX4]C=C[CX4][CX4]1
- 1.621 1.921 -1.506
- 2.264 1.957 -0.108
- 1.371 1.303 0.926
- 0.353 0.500 0.595
- 0.016 0.157 -0.841
- 1.187 0.488 -1.785
- 1.032 -2.938 2.417
- 1.445 -2.273 3.743
- 0.836 -2.988 4.931
- -0.191 -3.837 4.812
- -0.851 -4.140 3.483
- -0.483 -3.087 2.422
-#piperidine (4 amino allowed)
-2 [N,C]1[C^3][C^3][C,N,O][C^3][C^3]1
- -0.704 6.877 -0.788
- 0.228 5.686 -1.099
- -0.578 4.370 -1.041
- -1.719 4.418 -2.081
- -2.651 5.609 -1.770
- -1.845 6.925 -1.827
- -5.668 2.918 -0.256
- -4.407 2.189 0.256
- -4.407 0.733 -0.257
- -5.668 0.004 0.257
- -6.930 0.733 -0.256
- -6.929 2.189 0.257
-#cyclohexyl lactam
-1 N1[$(C=O)](CCC[$(C=O)]1)
- 2.559 3.485 -0.731
- 1.285 2.897 -0.417
- 1.063 1.423 -0.599
- 2.398 0.674 -0.466
- 3.454 1.205 -1.448
- 3.634 2.683 -1.252
-#lactone
-2 C1([C^3][C^3][C^3]O1)=O
- 4.666 4.849 3.925
- 4.984 5.534 5.232
- 6.475 5.815 5.080
- 6.914 4.540 4.338
- 5.773 4.209 3.477
- 3.630 4.839 3.319
- -4.666 4.849 3.925
- -4.984 5.534 5.232
- -6.475 5.815 5.080
- -6.914 4.540 4.338
- -5.773 4.209 3.477
- -3.630 4.839 3.319
-#quinone
-1 C=1[$(C=*)](C=C[$(C=*)](C1))
- 0.466 -0.243 0.043
- 1.799 -0.836 -0.070
- 2.574 -0.666 -1.299
- 2.066 0.027 -2.316
- 0.733 0.621 -2.203
- -0.041 0.451 -0.974
-#aromatic bicyclo[4.3.0] (indole)
-1 a1aa2a(aa1)aaa2
- -2.906 -1.171 1.365
- -1.550 -1.476 1.251
- -0.767 -0.588 0.531
- -1.280 0.537 -0.045
- -2.624 0.859 0.057
- -3.436 -0.018 0.776
- -0.314 1.200 -0.666
- 0.825 0.517 -0.501
- 0.587 -0.632 0.258
-1 a1aa2a(aa1)[$(C=O)]N[$(C=O)]2
- -2.906 -1.171 1.365
- -1.550 -1.476 1.251
- -0.767 -0.588 0.531
- -1.280 0.537 -0.045
- -2.624 0.859 0.057
- -3.436 -0.018 0.776
- -0.314 1.200 -0.666
- 0.825 0.517 -0.501
- 0.587 -0.632 0.258
-#indane
-2 a1a2a(aaa1)[A][C^3][C^3]2
- -2.403 2.049 -0.078
- -1.184 1.390 -0.011
- -1.115 0.017 0.044
- -2.262 -0.764 0.035
- -3.493 -0.115 -0.025
- -3.563 1.278 -0.081
- 0.282 -0.480 0.090
- 1.022 0.834 0.542
- 0.157 2.026 -0.011
- -0.403 4.049 1.190
- 0.816 3.390 1.123
- 0.885 2.017 1.068
- -0.262 1.236 1.077
- -1.493 1.885 1.137
- -1.563 3.278 1.193
- 2.283 1.520 1.023
- 3.022 2.833 0.570
- 2.157 4.026 1.124
-#indole type cyclic ketal
-1 a1a2a(aaa1)OCO2
- -1.881 1.937 0.461
- -0.694 1.252 0.240
- -0.688 -0.083 -0.070
- -1.868 -0.804 -0.178
- -3.069 -0.132 0.041
- -3.075 1.227 0.357
- 0.569 -0.576 -0.250
- 1.429 0.616 -0.011
- 0.558 1.785 0.299
-#thiq
-2 a1a2a(aaa1)[C,N,O][CX4][CX4][C,N,O]2
- -3.280 2.234 0.041
- -2.069 1.573 -0.133
- -2.039 0.179 -0.193
- -3.224 -0.536 -0.057
- -4.432 0.125 0.121
- -4.462 1.514 0.164
- -0.805 -0.567 -0.397
- 0.377 0.277 -0.694
- 0.389 1.520 0.170
- -0.812 2.383 -0.232
- 3.701 9.244 3.506
- 4.923 8.595 3.369
- 4.974 7.200 3.360
- 3.793 6.473 3.469
- 2.572 7.123 3.600
- 2.526 8.511 3.625
- 6.226 6.465 3.244
- 7.439 7.314 3.297
- 7.244 8.592 2.508
- 6.165 9.419 3.213
-2 a1aaaa2a1aa1a(a2)[C,N,O]CCC1
- 3.474 0.259 -1.427
- 4.628 0.122 -2.189
- 4.538 -0.261 -3.523
- 3.295 -0.510 -4.095
- 2.141 -0.374 -3.330
- 2.231 0.013 -1.999
- 1.077 0.151 -1.239
- -0.171 -0.100 -1.800
- -0.263 -0.488 -3.137
- 0.896 -0.625 -3.895
- -1.599 -0.770 -3.795
- -2.774 -0.194 -2.980
- -2.628 -0.641 -1.536
- -1.399 0.060 -0.929
- 7.474 4.259 -1.698
- 8.628 4.122 -0.936
- 8.538 3.739 0.399
- 7.295 3.490 0.970
- 6.141 3.626 0.205
- 6.231 4.012 -1.126
- 5.077 4.151 -1.886
- 3.829 3.901 -1.325
- 3.737 3.512 0.012
- 4.896 3.375 0.770
- 2.401 3.230 0.670
- 1.226 3.806 -0.145
- 1.372 3.359 -1.589
- 2.601 4.060 -2.196
-#modified cyclohexene to include oxygen
-2 C1C=COCC1
- -1.726 2.105 -0.199
- -0.474 1.293 -0.051
- -0.515 -0.033 0.118
- -1.716 -0.794 0.093
- -2.883 -0.048 -0.321
- -2.907 1.311 0.359
- 2.255 6.064 1.686
- 3.517 5.279 1.889
- 3.493 3.965 2.135
- 2.297 3.216 2.304
- 1.099 4.022 2.381
- 1.124 5.106 1.315
-#naphthalene
-1 a1a2a(aaa1)aaaa2
- -3.026 2.635 0.596
- -1.821 1.957 0.448
- -1.820 0.605 0.125
- -3.023 -0.069 -0.048
- -4.227 0.608 0.100
- -4.228 1.960 0.423
- -0.615 -0.072 -0.024
- 0.588 0.603 0.149
- 0.586 1.954 0.472
- -0.618 2.632 0.621
-#penicillin type ring system
-2 C1[C@@H]2[C@H](CS1)NC(=O)N2
- 0.387 0.908 -2.127
- 1.874 1.142 -1.804
- 2.750 0.147 -2.605
- 1.874 -0.881 -3.323
- 0.283 -0.883 -2.452
- 3.588 -0.463 -1.583
- 3.269 -0.032 -0.319
- 3.806 -0.393 0.715
- 2.256 0.889 -0.423
- -2.405 0.599 -0.470
- -0.869 0.753 -0.470
- -0.204 -0.452 -1.171
- -1.249 -1.352 -1.816
- -2.685 -0.278 -2.054
- 0.557 -1.085 -0.114
- 0.580 -0.318 1.029
- 1.219 -0.560 2.039
- -0.232 0.777 0.829
-#anthracene
-1 a1a2a(aaa1)aa1a(a2)aaaa1
- -3.186 2.722 -0.000
- -1.980 2.028 -0.000
- -1.980 0.638 0.000
- -3.185 -0.056 0.001
- -4.391 0.638 -0.000
- -4.391 2.028 -0.001
- -0.775 -0.056 0.000
- 0.431 0.637 -0.000
- 0.432 2.028 0.000
- -0.774 2.722 0.000
- 1.638 2.722 0.001
- 2.843 2.028 0.001
- 2.843 0.638 0.000
- 1.637 -0.056 0.000
-#phenothiazine
-1 a1a2a(aaa1)[#16]a1a([#7]2)aaaa1
- -4.212 -2.391 -2.255
- -3.033 -1.710 -1.970
- -3.042 -0.740 -0.970
- -4.213 -0.463 -0.272
- -5.385 -1.148 -0.564
- -5.384 -2.116 -1.560
- -1.608 0.143 -0.567
- -0.335 -0.407 -1.607
- -0.560 -1.406 -2.552
- -1.851 -2.071 -2.763
- 0.495 -1.813 -3.363
- 1.754 -1.238 -3.240
- 1.971 -0.243 -2.296
- 0.925 0.170 -1.482
-#phenothiazine with extra ring attached
-1 a12a(a3a(aa1)[#7]a1a([#16]3)aaaa1)aaaa2
- 2.352 0.659 -1.491
- 1.577 1.319 -0.548
- 0.460 0.704 0.005
- 0.094 -0.585 -0.374
- 0.880 -1.241 -1.322
- 2.001 -0.628 -1.879
- -1.095 -1.308 0.177
- -1.984 -0.668 1.196
- -1.781 0.616 1.704
- -0.453 1.591 1.175
- -2.647 1.150 2.653
- -3.730 0.413 3.114
- -3.942 -0.866 2.617
- -3.074 -1.398 1.667
- 1.914 2.607 -0.147
- 3.028 3.237 -0.689
- 3.806 2.577 -1.634
- 3.468 1.288 -2.035
-1 a1aa2a(aa1)aa1a(a2)nas1
- 2.478 1.933 -0.932
- 1.663 2.544 0.014
- 0.559 1.875 0.531
- 0.272 0.579 0.088
- 1.089 -0.029 -0.859
- 2.191 0.646 -1.369
- -0.828 -0.114 0.586
- -1.613 0.533 1.526
- -1.345 1.808 1.976
- -0.248 2.504 1.482
- -2.224 2.251 2.888
- -3.188 1.361 3.178
- -2.938 0.017 2.290
-#quinone
-1 a1a2a(aaa1)[C^2](C=C[C^2]2)
- -3.259 2.452 -0.001
- -2.059 1.749 -0.000
- -2.069 0.360 0.000
- -3.277 -0.329 -0.000
- -4.478 0.372 0.000
- -4.468 1.763 0.001
- -0.799 -0.369 0.001
- 0.471 0.366 -0.001
- 0.482 1.699 -0.002
- -0.773 2.460 0.000
-#carbazole
-1 a12aaaaa1[a,A]a1a2aaaa1
- 0.583 -0.188 -0.205
- 1.840 -0.767 -0.252
- 2.565 -0.593 -1.430
- 2.036 0.132 -2.503
- 0.766 0.706 -2.434
- 0.054 0.527 -1.258
- -1.221 0.993 -0.936
- -1.445 0.530 0.362
- -0.355 -0.186 0.809
- -0.306 -0.763 2.067
- -1.424 -0.585 2.881
- -2.534 0.141 2.435
- -2.562 0.712 1.162
-1 a12a3aaaa1aaaa2CC3
- 0.267 0.324 -1.025
- 1.497 -0.266 -1.033
- 2.306 -0.159 -2.156
- 1.810 0.562 -3.248
- 0.544 1.160 -3.219
- -0.244 1.036 -2.079
- -1.515 1.584 -1.932
- -2.214 1.390 -0.734
- -1.666 0.659 0.327
- -0.396 0.125 0.151
- 0.425 -0.702 1.125
- 1.784 -0.983 0.276
-1 a12aaaaa1a1a(aa2)aaaa1
- 2.088 -0.303 -0.252
- 3.569 -0.384 -0.666
- 4.038 0.265 -1.981
- 3.026 0.996 -2.883
- 1.544 1.077 -2.469
- 1.076 0.428 -1.154
- -0.405 0.508 -0.740
- -0.874 -0.141 0.576
- 0.139 -0.872 1.477
- 1.620 -0.953 1.063
- -2.355 -0.060 0.989
- -3.368 0.670 0.088
- -2.899 1.320 -1.227
- -1.418 1.239 -1.641
-#anthracene-like ring where central not aromatic
-1 a1a2a(aaa1)[A^2]a1a([A^2]2)aaaa1
- -3.102 2.015 0.447
- -1.892 1.342 0.299
- -1.885 -0.009 -0.022
- -3.089 -0.685 -0.196
- -4.299 -0.014 -0.049
- -4.306 1.339 0.273
- -0.600 -0.721 -0.179
- 0.678 -0.007 0.005
- 0.673 1.346 0.329
- -0.613 2.059 0.485
- 1.878 2.023 0.503
- 3.088 1.350 0.356
- 3.093 -0.002 0.033
- 1.889 -0.678 -0.142
-2 [a]12[A][a]3[a]([A][A][a]1[a][a][a][a]2)[a][a][a][a]3
- 0.227 1.258 0.377
- 0.842 1.371 -1.011
- -0.072 1.128 -2.173
- -0.759 -0.065 -2.331
- -0.611 -1.147 -1.352
- -1.322 -0.798 -0.052
- -0.733 0.322 0.791
- -1.207 0.376 2.099
- -0.749 1.327 3.001
- 0.208 2.243 2.596
- 0.684 2.201 1.293
- -1.582 -0.257 -3.436
- -1.725 0.748 -4.385
- -1.036 1.944 -4.230
- -0.209 2.129 -3.129
- 4.227 5.258 0.031
- 4.842 5.371 1.419
- 3.928 5.128 2.581
- 3.241 3.934 2.739
- 3.389 2.853 1.760
- 2.678 3.202 0.459
- 3.267 4.322 -0.383
- 2.793 4.376 -1.691
- 3.251 5.327 -2.593
- 4.208 6.244 -2.188
- 4.685 6.201 -0.885
- 2.418 3.743 3.843
- 2.275 4.748 4.792
- 2.964 5.944 4.638
- 3.791 6.129 3.536
-#spiro 56 system
-2 [AX4]1[AX4]C2([AX4][AX4]C1)[$([ND2]),$(N=*),$(N[a])]CNC2
- -4.140 2.060 1.052
- -2.715 1.720 0.570
- -2.544 0.187 0.496
- -3.565 -0.364 -0.522
- -4.997 -0.038 -0.049
- -5.169 1.492 0.052
- -2.710 -0.495 1.832
- -1.512 -1.314 1.944
- -0.599 -1.127 0.889
- -1.179 -0.200 0.036
- -1.140 5.060 1.413
- 0.285 4.720 1.895
- 0.456 3.187 1.969
- -0.565 2.636 2.987
- -1.997 2.962 2.513
- -2.169 4.492 2.412
- 0.290 2.505 0.633
- 1.488 1.686 0.521
- 2.401 1.873 1.576
- 1.821 2.800 2.428
-#unsat steroid
-1 C1CCCC2C1CCC1=C2CCC2C1CCC2
- 4.788 0.733 -0.073
- 5.885 0.544 -1.144
- 5.932 -0.942 -1.570
- 4.569 -1.362 -2.161
- 3.460 -1.108 -1.117
- 3.418 0.357 -0.670
- 2.335 0.469 0.385
- 0.971 0.213 -0.281
- 0.974 -0.988 -1.217
- 2.116 -1.593 -1.613
- 2.096 -2.814 -2.559
- 0.721 -3.040 -3.234
- -0.329 -2.892 -2.161
- -0.344 -1.493 -1.722
- -1.504 -1.448 -0.731
- -2.560 -2.366 -1.456
- -1.764 -2.978 -2.666
-#unsat steroid
-1 C1CCCC2C=1CCC1C2CCC2C1CCC2
- 4.660 0.856 -0.309
- 5.958 0.453 -0.983
- 5.926 -1.013 -1.452
- 4.648 -1.231 -2.249
- 3.474 -1.116 -1.264
- 3.524 0.163 -0.445
- 2.293 0.634 0.303
- 0.976 0.236 -0.403
- 0.993 -1.220 -0.896
- 2.115 -1.364 -1.935
- 2.104 -2.810 -2.536
- 0.730 -3.084 -3.201
- -0.365 -2.903 -2.134
- -0.339 -1.528 -1.592
- -1.539 -1.559 -0.650
- -2.615 -2.296 -1.531
- -1.779 -2.921 -2.708
-#estrogen like steroid
-1 c1cccc2c1CCC1C2CCC2C1CCC2
- 4.756 0.562 -0.057
- 5.913 0.077 -0.655
- 5.823 -0.838 -1.697
- 4.576 -1.265 -2.137
- 3.416 -0.780 -1.541
- 3.505 0.141 -0.496
- 2.270 0.692 0.200
- 0.957 0.365 -0.545
- 0.988 -1.093 -0.977
- 2.082 -1.260 -2.040
- 2.156 -2.730 -2.563
- 0.772 -3.127 -3.147
- -0.302 -2.925 -2.059
- -0.340 -1.512 -1.614
- -1.510 -1.546 -0.636
- -2.566 -2.397 -1.433
- -1.728 -3.061 -2.586
-#porphyrin
-#1 c1cc2nc1cc1nc(cc1)cc1nc(cc1)cc1ccc(n1)c2
-1 c1cc2[#7]c1cc1[#7]c(cc1)cc1[#7]c(cc1)cc1ccc([#7]1)c2
- 3.332 -1.312 1.154
- 4.518 -1.237 0.440
- 4.201 -0.594 -0.748
- 2.908 -0.285 -0.790
- 2.373 -0.711 0.350
- 1.042 -0.592 0.730
- 0.060 0.003 -0.053
- 0.228 0.536 -1.259
- -0.959 0.988 -1.648
- -1.923 0.747 -0.679
- -1.262 0.108 0.356
- -1.246 1.621 -2.852
- -0.303 1.878 -3.841
- 0.990 1.572 -3.798
- 1.524 1.995 -4.940
- 0.563 2.588 -5.747
- -0.622 2.512 -5.034
- 2.856 1.880 -5.319
- 3.840 1.291 -4.533
- 5.164 1.192 -4.938
- 5.825 0.553 -3.902
- 4.859 0.306 -2.936
- 3.671 0.755 -3.328
- 5.144 -0.332 -1.734
diff --git a/java/joelib2/data/plain/torlib.txt b/java/joelib2/data/plain/torlib.txt
deleted file mode 100644
index f3a95fb..0000000
--- a/java/joelib2/data/plain/torlib.txt
+++ /dev/null
@@ -1,28 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-SP3-SP3 60.0 -60.0 180.0
-SP2-SP2 0.0 180.0 -30.0 30.0 150.0 -150.0
-SP3-SP2 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0 -150.0 150.0 180.0 -90.0 90.0
-
-#nitro
-[aD3]cN(~[OD1])~[OD1] 1 2 3 4 0.0 60.0 -60.0
diff --git a/java/joelib2/data/plain/types.txt b/java/joelib2/data/plain/types.txt
deleted file mode 100644
index f06d012..0000000
--- a/java/joelib2/data/plain/types.txt
+++ /dev/null
@@ -1,209 +0,0 @@
-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-183 18
-INT ATN HYB MMD MM2 XYZ ALC HAD MCML C3D SYB MOL MAP DRE XED DOK M3D IDX
-Xx 0 0 62 0 X Du 0 X 0 Du 26 X X 21 25 un.0 0
-Mn 25 0 62 0 Mn Du 0 M 258 Mn 26 Mn Mn 20 25 Mn.0 1
-Fe 26 0 62 0 Fe Du 0 M 266 Fe 26 Fe Fe 20 25 Fe.6 2
-Du 0 0 61 0 Du Du 0 Z 0 Du 26 Du Du 20 25 un.0 3
-C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4 4
-C2 6 2 2 2 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 5
-C2 6 2 2 38 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 6
-C1 6 1 1 4 C C1 2 C 62 C.1 4 C1 C_1 4 1 C.2 7
-Cac 6 2 2 3 C C2 0 C 63 C.2 2 C2 C_2 2 1 C.3 8
-Cbl 6 2 2 3 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 9
-C- 6 2 10 27 C C3 4 C 64 C.3 1 C3 C_3 1 1 C.4 10
-N3+ 7 3 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 11
-N3 7 3 26 8 N N3 3 N 73 N.3 5 N3 N_3 6 10 N.4 12
-N2 7 2 25 9 N NPL3 2 N 72 N.2 19 N2 N_2 8 8 N.3 13
-Npl 7 2 25 9 N NPL3 3 N 72 N.pl3 19 N2 N_2 9 8 N.3 14
-Naz 7 2 25 37 N N2 0 N 72 N.2 6 N2 N_2 7 8 N.3 15
-N1 7 1 24 10 N N1 0 N 71 N.1 7 N1 N_1 23 8 N.2 16
-Nox 7 2 26 8 N N2 0 N 72 N.4 6 N2 N_2 6 8 N.3 17
-Ntr 7 2 25 9 N N2 0 N 72 N.pl3 6 N2 N_2 8 8 N.3 18
-Ng+ 7 2 35 8 N NPL3 3 N 79 N.pl3 31 N2 N_2 5 9 N.3 19
-O3 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_3 10 12 O.4 20
-Oes 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_2 11 12 O.4 21
-O2 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.3 22
-O- 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 23
-S3 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 24
-S 16 3 52 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 25
-S3+ 16 3 49 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 26
-S2 16 2 49 17 S S2 0 S 161 S.2 18 S2 S_3 13 14 S.3 27
-Sac 16 2 49 17 S SO 0 S 161 S.3 29 S3 S_3 12 14 S.4 28
-So2 16 3 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 29
-Sox 16 2 49 18 S SO2 0 S 161 S.o 30 S3 S_3 12 14 S.4 30
-S 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 31
-Bac 5 0 54 27 B B 0 B 53 B 26 B2 B_2 20 20 B.0 32
-Box 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 33
-B 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 34
-P3 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 35
-Pac 15 2 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 36
-Pox 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 37
-P3+ 15 3 53 25 P P3 0 P 154 P.3 12 P3 P_3 14 13 P.4 38
-P 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 39
-HC 1 0 41 5 H H 0 H 11 H 13 H H_ 15 7 H.1 40
-H- 1 0 45 5 H H 0 H 11 H 13 H H_ 15 6 H.1 41
-H 1 0 48 5 H H 0 H 11 H 13 H H_ 15 6 H.1 42
-H 1 0 48 5 D H 0 H 12 H 13 H H_ 15 6 H.1 43
-DC 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 44
-D 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 45
-F 9 0 56 11 F F 0 F 91 F 16 F F_ 16 15 F.1 46
-Cl 17 0 57 12 Cl CL 0 L 171 Cl 15 Cl Cl 17 16 Cl.1 47
-Br 35 0 58 13 Br BR 0 R 351 Br 14 Br Br 18 17 Br.1 48
-I 53 0 59 14 I I 0 I 531 I 17 I I_ 19 18 I.1 49
-Ge 32 0 62 31 Ge GE 0 E 324 Ge 26 Ge Ge3 20 25 Ge.4 50
-Sn 50 0 62 32 Sn SN 0 X 504 Sn 26 Sn Xx 20 25 Sn.0 51
-Pb 82 0 62 33 Pb PB 0 Z 824 Pb 26 Pb Xx 20 25 Pb.0 52
-Se 34 0 62 34 Se SE 0 Z 342 Se 26 Se Se3 20 25 Se.4 53
-Te 52 0 62 35 Te TE 0 Z 0 Te 26 Te Te3 20 25 Te.4 54
-O 8 0 23 6 O O 0 Z 82 O.3 8 O O_3 10 12 O.4 55
-Lp 0 0 63 20 Lp Lp 0 Z 10 LP 20 Lp Xx 30 25 ep.1 56
-C- 6 0 10 0 C C2 0 C 61 C.2 2 C-3 Xx 2 5 C.4 57
-C. 6 0 12 0 C C2 0 C 0 C.2 2 C.3 Xx 2 5 C.3 58
-NC 7 0 29 9 N N2 0 N 72 N.2 6 N2 N_2 8 8 N.3 59
-N2+ 7 0 36 9 N N2 0 N 78 N.2 6 N2 N_2 7 8 N.3 60
-Z0 0 0 62 0 Du Du 0 Z 0 Du 26 Xx Xx 20 25 un.0 61
-HO 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 62
-H+ 1 0 44 5 H H 0 H 11 H 13 H H_ 15 6 H.0 63
-HN 1 0 43 23 H H 0 H 11 H 13 H H_HB 15 6 H.1 64
-C3 6 0 3 22 H H 0 C 64 H 13 C3 C_3 1 5 C.4 65
-H 1 0 43 28 H H 0 H 11 H 13 H H_ 15 6 H.1 66
-Cx 6 0 62 29 C C 0 C 64 C 1 Xx Xx 20 5 un.0 67
-N2 7 0 25 40 N N2 0 N 72 N 6 N2 N_2 8 8 N.3 68
-HO 1 0 42 24 O H 0 O 11 O 13 H H_HB 15 6 H.1 69
-W 74 0 62 0 W W 0 W 744 W 26 W Xx 20 25 W.0 70
-Car 6 2 2 2 C C2 3 C 2 C.ar 3 C2 C_R 3 1 C.R 71
-Nar 7 2 25 9 N NPL3 2 N 37 N.ar 11 N2 N_R 8 8 N.R 72
-Nam 7 2 25 9 N NPL3 3 N 9 N.am 28 N2 N_2 8 8 N.3 73
-Na 11 0 25 9 Na Na 0 Z 9 Na 21 NA Xx 20 19 Na.6 74
-K 19 0 0 0 K K 0 Z 190 K 22 K Xx 20 19 K.0 75
-Ca 20 0 0 0 Ca Ca 0 Z 200 Ca 23 CA Ca 20 21 Ca.6 76
-Li 3 0 62 0 Li LI 0 M 258 Li 26 Li Li 20 25 Li.0 77
-Al 13 0 0 0 Al Al 0 Z 133 Al 25 AL Al3 20 20 Al.6 78
-Si 14 0 60 0 Si Si 4 Z 19 Si 27 SI Si3 20 24 Si.4 79
-OCO2 8 0 18 47 O O 1 O 47 O.co2 32 O2 O_2 11 1 O.3 80
-C+ 6 2 11 30 C C2 3 C 2 C.cat 33 C2 C_2 2 1 C.3 81
-O2 8 0 15 41 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.R 82
-Pd 46 0 62 464 Pd Du 0 Z 464 Pd 26 Du Du 20 25 Pd.0 83
-Pt 78 0 62 464 Pt Du 0 Z 464 Pt 26 Pt Du 20 25 Pt.0 84
-Ni 28 0 62 0 Ni Du 0 M 284 Ni 26 Ni Ni 20 25 Ni.0 85
-Cu 29 0 62 0 Cu Du 0 M 000 Cu 26 Cu Cu 20 25 Cu.0 86
-N4 7 0 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 87
-Npl 7 2 25 9 N NPL3 3 N 72 N.pl3N 19 N2 N_2 9 8 N.3 88
-O- 8 2 20 7 O O2 0 O 86 O.co2O 9 O2 O_3 26 12 O.R 89
-C+ 6 2 11 30 C C2 3 C 2 C.catC 33 C2 C_2 2 1 C.3 90
-O 8 2 20 7 O O3 0 O 86 O. 9 O3 O_3 26 12 O.3 91
-C 6 3 3 1 C C3 4 C 64 C. 1 C3 C_3 1 5 C.4 92
-V 23 0 62 0 V Du 0 Z 234 V 0 V Du 20 25 V.0 93
-Zn 30 0 62 0 Zn Zn 0 Z 234 Zn 0 V Zn 20 25 Zn.0 94
-Cany 6 0 62 30 C C 3 C 2 C. 33 C C 2 1 C.0 95
-Nany 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 96
-Oany 8 0 62 30 O O 3 O 2 O. 33 O O 2 1 O.0 97
-Sany 16 0 62 30 S S 3 S 2 S. 33 S S 2 1 S.0 98
-Rar 6 0 62 30 C C 3 C 2 R.ar 33 C C 2 1 C.0 99
-R 6 0 62 30 C C 3 C 2 R. 33 C C 2 1 C.0 100
-Nr 6 0 62 30 C C 3 C 2 Nr. 33 C C 2 1 C.0 101
-Oco2 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 102
-So 16 2 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 103
-He 2 0 0 0 He 0 0 0 0 He 0 0 0 0 0 0 104
-Be 4 0 0 0 Be 0 0 0 0 Be 0 0 0 0 0 0 105
-Ne 10 0 0 0 Ne 0 0 0 0 Ne 0 0 0 0 0 0 106
-Mg 12 0 0 0 Mg 0 0 0 0 Mg 0 0 0 0 0 0 107
-Sc 21 0 0 0 Sc 0 0 0 0 Sc 0 0 0 0 0 0 108
-Ti 22 0 0 0 Ti 0 0 0 0 Ti 0 0 0 0 0 0 109
-Cr 24 0 0 0 Cr 0 0 0 0 Cr 0 0 0 0 0 0 110
-Co 27 0 0 0 Co 0 0 0 0 Co 0 0 0 0 0 0 111
-Ga 31 0 0 0 Ga 0 0 0 0 Ga 0 0 0 0 0 0 112
-As 33 0 0 0 As 0 0 0 0 As 0 0 0 0 0 0 113
-Kr 36 0 0 0 Kr 0 0 0 0 Kr 0 0 0 0 0 0 114
-Rb 37 0 0 0 Rb 0 0 0 0 Rb 0 0 0 0 0 0 115
-Sr 38 0 0 0 Sr 0 0 0 0 Sr 0 0 0 0 0 0 116
-Y 39 0 0 0 Y 0 0 0 0 Y 0 0 0 0 0 0 117
-Zr 40 0 0 0 Zr 0 0 0 0 Zr 0 0 0 0 0 0 118
-Nb 41 0 0 0 Nb 0 0 0 0 Nb 0 0 0 0 0 0 119
-Mo 42 0 0 0 Mo 0 0 0 0 Mo 0 0 0 0 0 0 120
-Tc 43 0 0 0 Tc 0 0 0 0 Tc 0 0 0 0 0 0 121
-Ru 44 0 0 0 Ru 0 0 0 0 Ru 0 0 0 0 0 0 122
-Rh 45 0 0 0 Rh 0 0 0 0 Rh 0 0 0 0 0 0 123
-Ag 47 0 0 0 Ag 0 0 0 0 Ag 0 0 0 0 0 0 124
-Cd 48 0 0 0 Cd 0 0 0 0 Cd 0 0 0 0 0 0 125
-In 49 0 0 0 In 0 0 0 0 In 0 0 0 0 0 0 126
-Sb 51 0 0 0 Sb 0 0 0 0 Sb 0 0 0 0 0 0 127
-Xe 54 0 0 0 Xe 0 0 0 0 Xe 0 0 0 0 0 0 128
-Cs 55 0 0 0 Cs 0 0 0 0 Cs 0 0 0 0 0 0 129
-Ba 56 0 0 0 Ba 0 0 0 0 Ba 0 0 0 0 0 0 130
-La 57 0 0 0 La 0 0 0 0 La 0 0 0 0 0 0 131
-Ce 58 0 0 0 Ce 0 0 0 0 Ce 0 0 0 0 0 0 132
-Pr 59 0 0 0 Pr 0 0 0 0 Pr 0 0 0 0 0 0 133
-Nd 60 0 0 0 Nd 0 0 0 0 Nd 0 0 0 0 0 0 134
-Pm 61 0 0 0 Pm 0 0 0 0 Pm 0 0 0 0 0 0 135
-Sm 62 0 0 0 Sm 0 0 0 0 Sm 0 0 0 0 0 0 136
-Eu 63 0 0 0 Eu 0 0 0 0 Eu 0 0 0 0 0 0 137
-Gd 64 0 0 0 Gd 0 0 0 0 Gd 0 0 0 0 0 0 138
-Tb 65 0 0 0 Tb 0 0 0 0 Tb 0 0 0 0 0 0 139
-Dy 66 0 0 0 Dy 0 0 0 0 Dy 0 0 0 0 0 0 140
-Ho 67 0 0 0 Ho 0 0 0 0 Ho 0 0 0 0 0 0 141
-Er 68 0 0 0 Er 0 0 0 0 Er 0 0 0 0 0 0 142
-Tm 69 0 0 0 Tm 0 0 0 0 Tm 0 0 0 0 0 0 143
-Yb 70 0 0 0 Yb 0 0 0 0 Yb 0 0 0 0 0 0 144
-Lu 71 0 0 0 Lu 0 0 0 0 Lu 0 0 0 0 0 0 145
-Hf 72 0 0 0 Hf 0 0 0 0 Hf 0 0 0 0 0 0 146
-Ta 73 0 0 0 Ta 0 0 0 0 Ta 0 0 0 0 0 0 147
-Re 75 0 0 0 Re 0 0 0 0 Re 0 0 0 0 0 0 148
-Os 76 0 0 0 Os 0 0 0 0 Os 0 0 0 0 0 0 149
-Ir 77 0 0 0 Ir 0 0 0 0 Ir 0 0 0 0 0 0 150
-Au 79 0 0 0 Au 0 0 0 0 Au 0 0 0 0 0 0 151
-Hg 80 0 0 0 Hg 0 0 0 0 Hg 0 0 0 0 0 0 152
-Tl 81 0 0 0 Tl 0 0 0 0 Tl 0 0 0 0 0 0 153
-Bi 83 0 0 0 Bi 0 0 0 0 Bi 0 0 0 0 0 0 154
-Po 84 0 0 0 Po 0 0 0 0 Po 0 0 0 0 0 0 155
-At 85 0 0 0 At 0 0 0 0 At 0 0 0 0 0 0 156
-Rn 86 0 0 0 Rn 0 0 0 0 Rn 0 0 0 0 0 0 157
-Fr 87 0 0 0 Fr 0 0 0 0 Fr 0 0 0 0 0 0 158
-Ra 88 0 0 0 Ra 0 0 0 0 Ra 0 0 0 0 0 0 159
-Ac 89 0 0 0 Ac 0 0 0 0 Ac 0 0 0 0 0 0 160
-Th 90 0 0 0 Th 0 0 0 0 Th 0 0 0 0 0 0 161
-Pa 91 0 0 0 Pa 0 0 0 0 Pa 0 0 0 0 0 0 162
-U 92 0 0 0 U 0 0 0 0 U 0 0 0 0 0 0 163
-Np 93 0 0 0 Np 0 0 0 0 Np 0 0 0 0 0 0 164
-Pu 94 0 0 0 Pu 0 0 0 0 Pu 0 0 0 0 0 0 165
-Am 95 0 0 0 Am 0 0 0 0 Am 0 0 0 0 0 0 166
-Cm 96 0 0 0 Cm 0 0 0 0 Cm 0 0 0 0 0 0 167
-Bk 97 0 0 0 Bk 0 0 0 0 Bk 0 0 0 0 0 0 168
-Cf 98 0 0 0 Cf 0 0 0 0 Cf 0 0 0 0 0 0 169
-Es 99 0 0 0 Es 0 0 0 0 Es 0 0 0 0 0 0 170
-Fm 100 0 0 0 Fm 0 0 0 0 Fm 0 0 0 0 0 0 171
-Md 101 0 0 0 Md 0 0 0 0 Md 0 0 0 0 0 0 172
-No 102 0 0 0 No 0 0 0 0 No 0 0 0 0 0 0 173
-Lr 103 0 0 0 Lr 0 0 0 0 Lr 0 0 0 0 0 0 174
-Rf 104 0 0 0 Rf 0 0 0 0 Rf 0 0 0 0 0 0 175
-Db 105 0 0 0 Db 0 0 0 0 Db 0 0 0 0 0 0 176
-Sg 106 0 0 0 Sg 0 0 0 0 Sg 0 0 0 0 0 0 177
-Bh 107 0 0 0 Bh 0 0 0 0 Bh 0 0 0 0 0 0 178
-Hs 108 0 0 0 Hs 0 0 0 0 Hs 0 0 0 0 0 0 179
-Mt 109 0 0 0 Mt 0 0 0 0 Mt 0 0 0 0 0 0 180
-Ar 18 0 0 0 Ar 0 0 0 0 Ar 0 0 0 0 0 0 181
-B2 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 182
-B3 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 183
-N 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 184 \ No newline at end of file
diff --git a/java/joelib2/example/AtomTyperExample.class b/java/joelib2/example/AtomTyperExample.class
deleted file mode 100644
index e609898..0000000
--- a/java/joelib2/example/AtomTyperExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/CombineExample.class b/java/joelib2/example/CombineExample.class
deleted file mode 100644
index 04553a0..0000000
--- a/java/joelib2/example/CombineExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/ComparisonExample.class b/java/joelib2/example/ComparisonExample.class
deleted file mode 100644
index 3c99ca3..0000000
--- a/java/joelib2/example/ComparisonExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/ConvertExample.class b/java/joelib2/example/ConvertExample.class
deleted file mode 100644
index 0a502ac..0000000
--- a/java/joelib2/example/ConvertExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/ConvertSkipExample.class b/java/joelib2/example/ConvertSkipExample.class
deleted file mode 100644
index cfc2928..0000000
--- a/java/joelib2/example/ConvertSkipExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/DescriptorSelectionExample.class b/java/joelib2/example/DescriptorSelectionExample.class
deleted file mode 100644
index 2a45b3d..0000000
--- a/java/joelib2/example/DescriptorSelectionExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/DescriptorStatisticExample.class b/java/joelib2/example/DescriptorStatisticExample.class
deleted file mode 100644
index d6cb3a2..0000000
--- a/java/joelib2/example/DescriptorStatisticExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/EuklidianComparison.class b/java/joelib2/example/EuklidianComparison.class
deleted file mode 100644
index 6a9cffa..0000000
--- a/java/joelib2/example/EuklidianComparison.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/ExternalProcessFilterExample.class b/java/joelib2/example/ExternalProcessFilterExample.class
deleted file mode 100644
index 79f2aec..0000000
--- a/java/joelib2/example/ExternalProcessFilterExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/FeatureCalculationExample.class b/java/joelib2/example/FeatureCalculationExample.class
deleted file mode 100644
index 81e77a5..0000000
--- a/java/joelib2/example/FeatureCalculationExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/FeatureExample.class b/java/joelib2/example/FeatureExample.class
deleted file mode 100644
index 8365e01..0000000
--- a/java/joelib2/example/FeatureExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/GhemicalExample.class b/java/joelib2/example/GhemicalExample.class
deleted file mode 100644
index 4bf61c6..0000000
--- a/java/joelib2/example/GhemicalExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/GroupContributionExample.class b/java/joelib2/example/GroupContributionExample.class
deleted file mode 100644
index 356b2cc..0000000
--- a/java/joelib2/example/GroupContributionExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/MoleculeExample.class b/java/joelib2/example/MoleculeExample.class
deleted file mode 100644
index 30b2902..0000000
--- a/java/joelib2/example/MoleculeExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/SMARTSMatchingExample.class b/java/joelib2/example/SMARTSMatchingExample.class
deleted file mode 100644
index 65c175d..0000000
--- a/java/joelib2/example/SMARTSMatchingExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/SMILESExample.class b/java/joelib2/example/SMILESExample.class
deleted file mode 100644
index c678f67..0000000
--- a/java/joelib2/example/SMILESExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/example/SSSRFinderExample.class b/java/joelib2/example/SSSRFinderExample.class
deleted file mode 100644
index 5af311e..0000000
--- a/java/joelib2/example/SSSRFinderExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/Corina.class b/java/joelib2/ext/Corina.class
deleted file mode 100644
index 58c307f..0000000
--- a/java/joelib2/ext/Corina.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/External.class b/java/joelib2/ext/External.class
deleted file mode 100644
index f9787bb..0000000
--- a/java/joelib2/ext/External.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/ExternalException.class b/java/joelib2/ext/ExternalException.class
deleted file mode 100644
index 1be9b66..0000000
--- a/java/joelib2/ext/ExternalException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/ExternalFactory.class b/java/joelib2/ext/ExternalFactory.class
deleted file mode 100644
index ed172ed..0000000
--- a/java/joelib2/ext/ExternalFactory.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/ExternalHelper.class b/java/joelib2/ext/ExternalHelper.class
deleted file mode 100644
index 3b3a0be..0000000
--- a/java/joelib2/ext/ExternalHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/ExternalInfo.class b/java/joelib2/ext/ExternalInfo.class
deleted file mode 100644
index 9f0d5c1..0000000
--- a/java/joelib2/ext/ExternalInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/Petra.class b/java/joelib2/ext/Petra.class
deleted file mode 100644
index e5570e5..0000000
--- a/java/joelib2/ext/Petra.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/SimpleExternalProcess.class b/java/joelib2/ext/SimpleExternalProcess.class
deleted file mode 100644
index 08d978d..0000000
--- a/java/joelib2/ext/SimpleExternalProcess.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/Title2Data.class b/java/joelib2/ext/Title2Data.class
deleted file mode 100644
index 846f83f..0000000
--- a/java/joelib2/ext/Title2Data.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ext/XlogP.class b/java/joelib2/ext/XlogP.class
deleted file mode 100644
index ca630e3..0000000
--- a/java/joelib2/ext/XlogP.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractAtomsCounter.class b/java/joelib2/feature/AbstractAtomsCounter.class
deleted file mode 100644
index a57ff3e..0000000
--- a/java/joelib2/feature/AbstractAtomsCounter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractBoolean.class b/java/joelib2/feature/AbstractBoolean.class
deleted file mode 100644
index 19043ad..0000000
--- a/java/joelib2/feature/AbstractBoolean.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractDouble.class b/java/joelib2/feature/AbstractDouble.class
deleted file mode 100644
index f57bedb..0000000
--- a/java/joelib2/feature/AbstractDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractDoubleAtomProperty.class b/java/joelib2/feature/AbstractDoubleAtomProperty.class
deleted file mode 100644
index 747c1d2..0000000
--- a/java/joelib2/feature/AbstractDoubleAtomProperty.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractDynamicAtomProperty.class b/java/joelib2/feature/AbstractDynamicAtomProperty.class
deleted file mode 100644
index c098d18..0000000
--- a/java/joelib2/feature/AbstractDynamicAtomProperty.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractDynamicBondProperty.class b/java/joelib2/feature/AbstractDynamicBondProperty.class
deleted file mode 100644
index 19bc968..0000000
--- a/java/joelib2/feature/AbstractDynamicBondProperty.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractInt.class b/java/joelib2/feature/AbstractInt.class
deleted file mode 100644
index ab94d66..0000000
--- a/java/joelib2/feature/AbstractInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractSMARTSCounter.class b/java/joelib2/feature/AbstractSMARTSCounter.class
deleted file mode 100644
index 9d46945..0000000
--- a/java/joelib2/feature/AbstractSMARTSCounter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/AbstractStringAtomProperty.class b/java/joelib2/feature/AbstractStringAtomProperty.class
deleted file mode 100644
index 57963ae..0000000
--- a/java/joelib2/feature/AbstractStringAtomProperty.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/BasicFeatureDescription.class b/java/joelib2/feature/BasicFeatureDescription.class
deleted file mode 100644
index 7b58469..0000000
--- a/java/joelib2/feature/BasicFeatureDescription.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/BasicFeatureInfo.class b/java/joelib2/feature/BasicFeatureInfo.class
deleted file mode 100644
index 32443f6..0000000
--- a/java/joelib2/feature/BasicFeatureInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/BitVectorValue.class b/java/joelib2/feature/BitVectorValue.class
deleted file mode 100644
index d69cc76..0000000
--- a/java/joelib2/feature/BitVectorValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/Description.class b/java/joelib2/feature/Description.class
deleted file mode 100644
index 098e83d..0000000
--- a/java/joelib2/feature/Description.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/DistanceMetricValue.class b/java/joelib2/feature/DistanceMetricValue.class
deleted file mode 100644
index c4578b1..0000000
--- a/java/joelib2/feature/DistanceMetricValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/Feature.class b/java/joelib2/feature/Feature.class
deleted file mode 100644
index ab371c3..0000000
--- a/java/joelib2/feature/Feature.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/FeatureDescription.class b/java/joelib2/feature/FeatureDescription.class
deleted file mode 100644
index c24edf6..0000000
--- a/java/joelib2/feature/FeatureDescription.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/FeatureException.class b/java/joelib2/feature/FeatureException.class
deleted file mode 100644
index 619cc9f..0000000
--- a/java/joelib2/feature/FeatureException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/FeatureFactory.class b/java/joelib2/feature/FeatureFactory.class
deleted file mode 100644
index 56f44c9..0000000
--- a/java/joelib2/feature/FeatureFactory.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/FeatureHelper.class b/java/joelib2/feature/FeatureHelper.class
deleted file mode 100644
index 7626be1..0000000
--- a/java/joelib2/feature/FeatureHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/FeatureInfo.class b/java/joelib2/feature/FeatureInfo.class
deleted file mode 100644
index a308deb..0000000
--- a/java/joelib2/feature/FeatureInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/FeatureResult.class b/java/joelib2/feature/FeatureResult.class
deleted file mode 100644
index 6bd808a..0000000
--- a/java/joelib2/feature/FeatureResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/NativeValue.class b/java/joelib2/feature/NativeValue.class
deleted file mode 100644
index 1906e07..0000000
--- a/java/joelib2/feature/NativeValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/NumberFormatResult.class b/java/joelib2/feature/NumberFormatResult.class
deleted file mode 100644
index 72e1e70..0000000
--- a/java/joelib2/feature/NumberFormatResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/ResultFactory.class b/java/joelib2/feature/ResultFactory.class
deleted file mode 100644
index 1b95c2a..0000000
--- a/java/joelib2/feature/ResultFactory.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/data/MolDescCounter.class b/java/joelib2/feature/data/MolDescCounter.class
deleted file mode 100644
index 6e6da02..0000000
--- a/java/joelib2/feature/data/MolDescCounter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/data/MoleculeCache.class b/java/joelib2/feature/data/MoleculeCache.class
deleted file mode 100644
index 2d01b37..0000000
--- a/java/joelib2/feature/data/MoleculeCache.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/data/MoleculesDescriptorMatrix.class b/java/joelib2/feature/data/MoleculesDescriptorMatrix.class
deleted file mode 100644
index df06d51..0000000
--- a/java/joelib2/feature/data/MoleculesDescriptorMatrix.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/FieldHelper.class b/java/joelib2/feature/fields/FieldHelper.class
deleted file mode 100644
index 6742912..0000000
--- a/java/joelib2/feature/fields/FieldHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/GenerateFieldFeatures.class b/java/joelib2/feature/fields/GenerateFieldFeatures.class
deleted file mode 100644
index dbce94e..0000000
--- a/java/joelib2/feature/fields/GenerateFieldFeatures.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/JMolFieldViewer.class b/java/joelib2/feature/fields/JMolFieldViewer.class
deleted file mode 100644
index 75f75e2..0000000
--- a/java/joelib2/feature/fields/JMolFieldViewer.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/PointCloud.class b/java/joelib2/feature/fields/PointCloud.class
deleted file mode 100644
index 03cf51d..0000000
--- a/java/joelib2/feature/fields/PointCloud.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/SimpleESField.class b/java/joelib2/feature/fields/SimpleESField.class
deleted file mode 100644
index db494a6..0000000
--- a/java/joelib2/feature/fields/SimpleESField.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/SimpleField.class b/java/joelib2/feature/fields/SimpleField.class
deleted file mode 100644
index 1a5ce79..0000000
--- a/java/joelib2/feature/fields/SimpleField.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/SimpleFieldViewer.class b/java/joelib2/feature/fields/SimpleFieldViewer.class
deleted file mode 100644
index a435492..0000000
--- a/java/joelib2/feature/fields/SimpleFieldViewer.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/SimpleStericField.class b/java/joelib2/feature/fields/SimpleStericField.class
deleted file mode 100644
index 7b76e95..0000000
--- a/java/joelib2/feature/fields/SimpleStericField.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/UniverseBuilder.class b/java/joelib2/feature/fields/UniverseBuilder.class
deleted file mode 100644
index e2321ae..0000000
--- a/java/joelib2/feature/fields/UniverseBuilder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/potentials/Coulomb.class b/java/joelib2/feature/fields/potentials/Coulomb.class
deleted file mode 100644
index ba18131..0000000
--- a/java/joelib2/feature/fields/potentials/Coulomb.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/potentials/ElectrostaticPotential.class b/java/joelib2/feature/fields/potentials/ElectrostaticPotential.class
deleted file mode 100644
index 316ad5e..0000000
--- a/java/joelib2/feature/fields/potentials/ElectrostaticPotential.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/potentials/Identity.class b/java/joelib2/feature/fields/potentials/Identity.class
deleted file mode 100644
index 624f1cc..0000000
--- a/java/joelib2/feature/fields/potentials/Identity.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/potentials/LennardJones.class b/java/joelib2/feature/fields/potentials/LennardJones.class
deleted file mode 100644
index ec68207..0000000
--- a/java/joelib2/feature/fields/potentials/LennardJones.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/fields/potentials/StericPotential.class b/java/joelib2/feature/fields/potentials/StericPotential.class
deleted file mode 100644
index 89afbe3..0000000
--- a/java/joelib2/feature/fields/potentials/StericPotential.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/APropDoubleArrResult.class b/java/joelib2/feature/result/APropDoubleArrResult.class
deleted file mode 100644
index daa4c43..0000000
--- a/java/joelib2/feature/result/APropDoubleArrResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/APropDoubleResult.class b/java/joelib2/feature/result/APropDoubleResult.class
deleted file mode 100644
index 0fd9058..0000000
--- a/java/joelib2/feature/result/APropDoubleResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/APropIntResult.class b/java/joelib2/feature/result/APropIntResult.class
deleted file mode 100644
index 0a7b7f0..0000000
--- a/java/joelib2/feature/result/APropIntResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/AtomDoubleResult.class b/java/joelib2/feature/result/AtomDoubleResult.class
deleted file mode 100644
index b16597f..0000000
--- a/java/joelib2/feature/result/AtomDoubleResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/AtomDynamicResult.class b/java/joelib2/feature/result/AtomDynamicResult.class
deleted file mode 100644
index 4467f7a..0000000
--- a/java/joelib2/feature/result/AtomDynamicResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/AtomIntResult.class b/java/joelib2/feature/result/AtomIntResult.class
deleted file mode 100644
index 8edd847..0000000
--- a/java/joelib2/feature/result/AtomIntResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/AtomStringResult.class b/java/joelib2/feature/result/AtomStringResult.class
deleted file mode 100644
index b08704f..0000000
--- a/java/joelib2/feature/result/AtomStringResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/BitArrayResult.class b/java/joelib2/feature/result/BitArrayResult.class
deleted file mode 100644
index 8a1dfa5..0000000
--- a/java/joelib2/feature/result/BitArrayResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/BitResult.class b/java/joelib2/feature/result/BitResult.class
deleted file mode 100644
index a06fdf1..0000000
--- a/java/joelib2/feature/result/BitResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/BondDoubleResult.class b/java/joelib2/feature/result/BondDoubleResult.class
deleted file mode 100644
index aee8f43..0000000
--- a/java/joelib2/feature/result/BondDoubleResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/BondDynamicResult.class b/java/joelib2/feature/result/BondDynamicResult.class
deleted file mode 100644
index 97321c1..0000000
--- a/java/joelib2/feature/result/BondDynamicResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/BondIntResult.class b/java/joelib2/feature/result/BondIntResult.class
deleted file mode 100644
index 0eda989..0000000
--- a/java/joelib2/feature/result/BondIntResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/BooleanResult.class b/java/joelib2/feature/result/BooleanResult.class
deleted file mode 100644
index 0ef78c1..0000000
--- a/java/joelib2/feature/result/BooleanResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/DoubleArrayResult.class b/java/joelib2/feature/result/DoubleArrayResult.class
deleted file mode 100644
index 2ce3659..0000000
--- a/java/joelib2/feature/result/DoubleArrayResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/DoubleMatrixResult.class b/java/joelib2/feature/result/DoubleMatrixResult.class
deleted file mode 100644
index 61772ac..0000000
--- a/java/joelib2/feature/result/DoubleMatrixResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/DoubleResult.class b/java/joelib2/feature/result/DoubleResult.class
deleted file mode 100644
index eaaaf54..0000000
--- a/java/joelib2/feature/result/DoubleResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/DynamicArrayResult.class b/java/joelib2/feature/result/DynamicArrayResult.class
deleted file mode 100644
index 76e180f..0000000
--- a/java/joelib2/feature/result/DynamicArrayResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/FloatMatrixResult.class b/java/joelib2/feature/result/FloatMatrixResult.class
deleted file mode 100644
index 9239561..0000000
--- a/java/joelib2/feature/result/FloatMatrixResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/IntArrayResult.class b/java/joelib2/feature/result/IntArrayResult.class
deleted file mode 100644
index 5635021..0000000
--- a/java/joelib2/feature/result/IntArrayResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/IntBitArrayResult.class b/java/joelib2/feature/result/IntBitArrayResult.class
deleted file mode 100644
index b74ca84..0000000
--- a/java/joelib2/feature/result/IntBitArrayResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/IntMatrixResult.class b/java/joelib2/feature/result/IntMatrixResult.class
deleted file mode 100644
index a2af163..0000000
--- a/java/joelib2/feature/result/IntMatrixResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/IntResult.class b/java/joelib2/feature/result/IntResult.class
deleted file mode 100644
index 9c55eb9..0000000
--- a/java/joelib2/feature/result/IntResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/SMILESResult.class b/java/joelib2/feature/result/SMILESResult.class
deleted file mode 100644
index 24d66fd..0000000
--- a/java/joelib2/feature/result/SMILESResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/StringArrayResult.class b/java/joelib2/feature/result/StringArrayResult.class
deleted file mode 100644
index 8adba58..0000000
--- a/java/joelib2/feature/result/StringArrayResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/StringResult.class b/java/joelib2/feature/result/StringResult.class
deleted file mode 100644
index 35b4d79..0000000
--- a/java/joelib2/feature/result/StringResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/result/StringVectorResult.class b/java/joelib2/feature/result/StringVectorResult.class
deleted file mode 100644
index dedc6ce..0000000
--- a/java/joelib2/feature/result/StringVectorResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/APropertyDistanceMatrix.class b/java/joelib2/feature/types/APropertyDistanceMatrix.class
deleted file mode 100644
index 1368709..0000000
--- a/java/joelib2/feature/types/APropertyDistanceMatrix.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/Autocorrelation.class b/java/joelib2/feature/types/Autocorrelation.class
deleted file mode 100644
index 3c5e749..0000000
--- a/java/joelib2/feature/types/Autocorrelation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/BCUT.class b/java/joelib2/feature/types/BCUT.class
deleted file mode 100644
index 57d666c..0000000
--- a/java/joelib2/feature/types/BCUT.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/BurdenEigenvalues.class b/java/joelib2/feature/types/BurdenEigenvalues.class
deleted file mode 100644
index 77be341..0000000
--- a/java/joelib2/feature/types/BurdenEigenvalues.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/BurdenModifiedEigenvalues.class b/java/joelib2/feature/types/BurdenModifiedEigenvalues.class
deleted file mode 100644
index e4dcb36..0000000
--- a/java/joelib2/feature/types/BurdenModifiedEigenvalues.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/CharacteristicPolynomial.class b/java/joelib2/feature/types/CharacteristicPolynomial.class
deleted file mode 100644
index 144e568..0000000
--- a/java/joelib2/feature/types/CharacteristicPolynomial.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/CharacteristicPolynomialCoefficients.class b/java/joelib2/feature/types/CharacteristicPolynomialCoefficients.class
deleted file mode 100644
index 0f269df..0000000
--- a/java/joelib2/feature/types/CharacteristicPolynomialCoefficients.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/ConjElectroTopolState.class b/java/joelib2/feature/types/ConjElectroTopolState.class
deleted file mode 100644
index f5b6598..0000000
--- a/java/joelib2/feature/types/ConjElectroTopolState.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/ConjugatedTopologicalDistance.class b/java/joelib2/feature/types/ConjugatedTopologicalDistance.class
deleted file mode 100644
index 6ce290c..0000000
--- a/java/joelib2/feature/types/ConjugatedTopologicalDistance.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/DistanceDistanceMatrix.class b/java/joelib2/feature/types/DistanceDistanceMatrix.class
deleted file mode 100644
index 340bb2a..0000000
--- a/java/joelib2/feature/types/DistanceDistanceMatrix.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/DistanceMatrix.class b/java/joelib2/feature/types/DistanceMatrix.class
deleted file mode 100644
index 2fe6b93..0000000
--- a/java/joelib2/feature/types/DistanceMatrix.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/ElectrogeometricalState.class b/java/joelib2/feature/types/ElectrogeometricalState.class
deleted file mode 100644
index 50bdba6..0000000
--- a/java/joelib2/feature/types/ElectrogeometricalState.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/ElectrotopologicalState.class b/java/joelib2/feature/types/ElectrotopologicalState.class
deleted file mode 100644
index e1bfa2c..0000000
--- a/java/joelib2/feature/types/ElectrotopologicalState.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/FractionRotatableBonds.class b/java/joelib2/feature/types/FractionRotatableBonds.class
deleted file mode 100644
index 3d7ace1..0000000
--- a/java/joelib2/feature/types/FractionRotatableBonds.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/GeomDistanceMatrix.class b/java/joelib2/feature/types/GeomDistanceMatrix.class
deleted file mode 100644
index 95d8377..0000000
--- a/java/joelib2/feature/types/GeomDistanceMatrix.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/GeometricalDiameter.class b/java/joelib2/feature/types/GeometricalDiameter.class
deleted file mode 100644
index c155f4f..0000000
--- a/java/joelib2/feature/types/GeometricalDiameter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/GeometricalRadius.class b/java/joelib2/feature/types/GeometricalRadius.class
deleted file mode 100644
index 55e5254..0000000
--- a/java/joelib2/feature/types/GeometricalRadius.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/GeometricalShapeCoefficient.class b/java/joelib2/feature/types/GeometricalShapeCoefficient.class
deleted file mode 100644
index cf1edd2..0000000
--- a/java/joelib2/feature/types/GeometricalShapeCoefficient.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/GlobalTopologicalChargeIndex.class b/java/joelib2/feature/types/GlobalTopologicalChargeIndex.class
deleted file mode 100644
index ae5c914..0000000
--- a/java/joelib2/feature/types/GlobalTopologicalChargeIndex.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/GraphPotentials.class b/java/joelib2/feature/types/GraphPotentials.class
deleted file mode 100644
index 5e6f115..0000000
--- a/java/joelib2/feature/types/GraphPotentials.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/GraphShapeCoefficient.class b/java/joelib2/feature/types/GraphShapeCoefficient.class
deleted file mode 100644
index af9385e..0000000
--- a/java/joelib2/feature/types/GraphShapeCoefficient.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/IntrinsicState.class b/java/joelib2/feature/types/IntrinsicState.class
deleted file mode 100644
index 6df15f1..0000000
--- a/java/joelib2/feature/types/IntrinsicState.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/KierShape1.class b/java/joelib2/feature/types/KierShape1.class
deleted file mode 100644
index 604ed3f..0000000
--- a/java/joelib2/feature/types/KierShape1.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/KierShape2.class b/java/joelib2/feature/types/KierShape2.class
deleted file mode 100644
index 490501f..0000000
--- a/java/joelib2/feature/types/KierShape2.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/KierShape3.class b/java/joelib2/feature/types/KierShape3.class
deleted file mode 100644
index 375611e..0000000
--- a/java/joelib2/feature/types/KierShape3.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/LogP.class b/java/joelib2/feature/types/LogP.class
deleted file mode 100644
index eaab9b4..0000000
--- a/java/joelib2/feature/types/LogP.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/MolarRefractivity.class b/java/joelib2/feature/types/MolarRefractivity.class
deleted file mode 100644
index fed1270..0000000
--- a/java/joelib2/feature/types/MolarRefractivity.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/MolecularWeight.class b/java/joelib2/feature/types/MolecularWeight.class
deleted file mode 100644
index 29da62f..0000000
--- a/java/joelib2/feature/types/MolecularWeight.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/MoleculeHashcode.class b/java/joelib2/feature/types/MoleculeHashcode.class
deleted file mode 100644
index ca33531..0000000
--- a/java/joelib2/feature/types/MoleculeHashcode.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/PolarSurfaceArea.class b/java/joelib2/feature/types/PolarSurfaceArea.class
deleted file mode 100644
index 4a0db1b..0000000
--- a/java/joelib2/feature/types/PolarSurfaceArea.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/RadialDistributionFunction.class b/java/joelib2/feature/types/RadialDistributionFunction.class
deleted file mode 100644
index de75d59..0000000
--- a/java/joelib2/feature/types/RadialDistributionFunction.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/RotatableBonds.class b/java/joelib2/feature/types/RotatableBonds.class
deleted file mode 100644
index 2766c3b..0000000
--- a/java/joelib2/feature/types/RotatableBonds.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/SMILESMolecule.class b/java/joelib2/feature/types/SMILESMolecule.class
deleted file mode 100644
index bc3fb3f..0000000
--- a/java/joelib2/feature/types/SMILESMolecule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/SSKey3DS.class b/java/joelib2/feature/types/SSKey3DS.class
deleted file mode 100644
index 475710f..0000000
--- a/java/joelib2/feature/types/SSKey3DS.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/TopologicalDiameter.class b/java/joelib2/feature/types/TopologicalDiameter.class
deleted file mode 100644
index 42a4344..0000000
--- a/java/joelib2/feature/types/TopologicalDiameter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/TopologicalRadius.class b/java/joelib2/feature/types/TopologicalRadius.class
deleted file mode 100644
index 880356d..0000000
--- a/java/joelib2/feature/types/TopologicalRadius.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/WeightedBurdenEigenvalues.class b/java/joelib2/feature/types/WeightedBurdenEigenvalues.class
deleted file mode 100644
index c8568d6..0000000
--- a/java/joelib2/feature/types/WeightedBurdenEigenvalues.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/WeightedBurdenModifiedEigenvalues.class b/java/joelib2/feature/types/WeightedBurdenModifiedEigenvalues.class
deleted file mode 100644
index b09e374..0000000
--- a/java/joelib2/feature/types/WeightedBurdenModifiedEigenvalues.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/ZagrebIndex1.class b/java/joelib2/feature/types/ZagrebIndex1.class
deleted file mode 100644
index f764388..0000000
--- a/java/joelib2/feature/types/ZagrebIndex1.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/ZagrebIndex2.class b/java/joelib2/feature/types/ZagrebIndex2.class
deleted file mode 100644
index f6762bb..0000000
--- a/java/joelib2/feature/types/ZagrebIndex2.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractBondOrderSum.class b/java/joelib2/feature/types/atomlabel/AbstractBondOrderSum.class
deleted file mode 100644
index 7f83590..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractBondOrderSum.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractENAllredRochow.class b/java/joelib2/feature/types/atomlabel/AbstractENAllredRochow.class
deleted file mode 100644
index 55c9400..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractENAllredRochow.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractENPauling.class b/java/joelib2/feature/types/atomlabel/AbstractENPauling.class
deleted file mode 100644
index 5156f96..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractENPauling.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractENSanderson.class b/java/joelib2/feature/types/atomlabel/AbstractENSanderson.class
deleted file mode 100644
index 83322c6..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractENSanderson.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractElectronAffinity.class b/java/joelib2/feature/types/atomlabel/AbstractElectronAffinity.class
deleted file mode 100644
index 0b96725..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractElectronAffinity.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractExplicitHydrogenCount.class b/java/joelib2/feature/types/atomlabel/AbstractExplicitHydrogenCount.class
deleted file mode 100644
index 716bad2..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractExplicitHydrogenCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractFreeElectronsCount.class b/java/joelib2/feature/types/atomlabel/AbstractFreeElectronsCount.class
deleted file mode 100644
index 33c2cf4..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractFreeElectronsCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractFreeOxygenCount.class b/java/joelib2/feature/types/atomlabel/AbstractFreeOxygenCount.class
deleted file mode 100644
index fc7707f..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractFreeOxygenCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractHeavyValence.class b/java/joelib2/feature/types/atomlabel/AbstractHeavyValence.class
deleted file mode 100644
index ac8046c..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractHeavyValence.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractHeteroValence.class b/java/joelib2/feature/types/atomlabel/AbstractHeteroValence.class
deleted file mode 100644
index 223a1b3..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractHeteroValence.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractImplicitHydrogenCount.class b/java/joelib2/feature/types/atomlabel/AbstractImplicitHydrogenCount.class
deleted file mode 100644
index 8200139..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractImplicitHydrogenCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractInRingsCount.class b/java/joelib2/feature/types/atomlabel/AbstractInRingsCount.class
deleted file mode 100644
index 077ef9b..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractInRingsCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractIsAlphaBetaUnsaturated.class b/java/joelib2/feature/types/atomlabel/AbstractIsAlphaBetaUnsaturated.class
deleted file mode 100644
index 3533980..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractIsAlphaBetaUnsaturated.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractIsAromaticNOxide.class b/java/joelib2/feature/types/atomlabel/AbstractIsAromaticNOxide.class
deleted file mode 100644
index 10c4e65..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractIsAromaticNOxide.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractKekuleBondOrderSum.class b/java/joelib2/feature/types/atomlabel/AbstractKekuleBondOrderSum.class
deleted file mode 100644
index 1bee1a9..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractKekuleBondOrderSum.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractMass.class b/java/joelib2/feature/types/atomlabel/AbstractMass.class
deleted file mode 100644
index 337274e..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractMass.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractValence.class b/java/joelib2/feature/types/atomlabel/AbstractValence.class
deleted file mode 100644
index 24f6b61..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractValence.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractValenceSum.class b/java/joelib2/feature/types/atomlabel/AbstractValenceSum.class
deleted file mode 100644
index 8b39d73..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractValenceSum.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AbstractVanDerWaalsVolume.class b/java/joelib2/feature/types/atomlabel/AbstractVanDerWaalsVolume.class
deleted file mode 100644
index 5e4fa01..0000000
--- a/java/joelib2/feature/types/atomlabel/AbstractVanDerWaalsVolume.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomBondOrderSum.class b/java/joelib2/feature/types/atomlabel/AtomBondOrderSum.class
deleted file mode 100644
index 6a653db..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomBondOrderSum.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomENAllredRochow.class b/java/joelib2/feature/types/atomlabel/AtomENAllredRochow.class
deleted file mode 100644
index 1a9a199..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomENAllredRochow.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomENPauling.class b/java/joelib2/feature/types/atomlabel/AtomENPauling.class
deleted file mode 100644
index 950a6e5..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomENPauling.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomENSanderson.class b/java/joelib2/feature/types/atomlabel/AtomENSanderson.class
deleted file mode 100644
index d6d8859..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomENSanderson.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomElectronAffinity.class b/java/joelib2/feature/types/atomlabel/AtomElectronAffinity.class
deleted file mode 100644
index 7fce3b5..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomElectronAffinity.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomExplicitHydrogenCount.class b/java/joelib2/feature/types/atomlabel/AtomExplicitHydrogenCount.class
deleted file mode 100644
index 39a48bd..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomExplicitHydrogenCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomFreeElectronsCount.class b/java/joelib2/feature/types/atomlabel/AtomFreeElectronsCount.class
deleted file mode 100644
index 11e38df..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomFreeElectronsCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomFreeOxygenCount.class b/java/joelib2/feature/types/atomlabel/AtomFreeOxygenCount.class
deleted file mode 100644
index 0fa31f7..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomFreeOxygenCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomHeavyValence.class b/java/joelib2/feature/types/atomlabel/AtomHeavyValence.class
deleted file mode 100644
index 6afbcb4..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomHeavyValence.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomHeteroValence.class b/java/joelib2/feature/types/atomlabel/AtomHeteroValence.class
deleted file mode 100644
index 21cafc0..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomHeteroValence.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomHybridisation.class b/java/joelib2/feature/types/atomlabel/AtomHybridisation.class
deleted file mode 100644
index 32a04aa..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomHybridisation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomImplicitHydrogenCount.class b/java/joelib2/feature/types/atomlabel/AtomImplicitHydrogenCount.class
deleted file mode 100644
index 32a4394..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomImplicitHydrogenCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomImplicitValence.class b/java/joelib2/feature/types/atomlabel/AtomImplicitValence.class
deleted file mode 100644
index d02c2da..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomImplicitValence.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInAcceptor.class b/java/joelib2/feature/types/atomlabel/AtomInAcceptor.class
deleted file mode 100644
index 7123306..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInAcceptor.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInAromaticSystem.class b/java/joelib2/feature/types/atomlabel/AtomInAromaticSystem.class
deleted file mode 100644
index d626b03..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInAromaticSystem.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInConjEnvironment.class b/java/joelib2/feature/types/atomlabel/AtomInConjEnvironment.class
deleted file mode 100644
index 91d57fd..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInConjEnvironment.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInDonAcc.class b/java/joelib2/feature/types/atomlabel/AtomInDonAcc.class
deleted file mode 100644
index bf2c982..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInDonAcc.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInDonor.class b/java/joelib2/feature/types/atomlabel/AtomInDonor.class
deleted file mode 100644
index 2e93f6f..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInDonor.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInRing.class b/java/joelib2/feature/types/atomlabel/AtomInRing.class
deleted file mode 100644
index 914af96..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInRing.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInRingsCount.class b/java/joelib2/feature/types/atomlabel/AtomInRingsCount.class
deleted file mode 100644
index d1a2f13..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInRingsCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomInTerminalCarbon.class b/java/joelib2/feature/types/atomlabel/AtomInTerminalCarbon.class
deleted file mode 100644
index 2ae40d7..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomInTerminalCarbon.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsAlphaBetaUnsaturated.class b/java/joelib2/feature/types/atomlabel/AtomIsAlphaBetaUnsaturated.class
deleted file mode 100644
index e21356d..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsAlphaBetaUnsaturated.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsAmideNitrogen.class b/java/joelib2/feature/types/atomlabel/AtomIsAmideNitrogen.class
deleted file mode 100644
index 5a61e7c..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsAmideNitrogen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsAntiClockwise.class b/java/joelib2/feature/types/atomlabel/AtomIsAntiClockwise.class
deleted file mode 100644
index 3bc1d95..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsAntiClockwise.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsAromaticNOxide.class b/java/joelib2/feature/types/atomlabel/AtomIsAromaticNOxide.class
deleted file mode 100644
index d3ae7d3..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsAromaticNOxide.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsAxial.class b/java/joelib2/feature/types/atomlabel/AtomIsAxial.class
deleted file mode 100644
index d37e0de..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsAxial.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsCarbon.class b/java/joelib2/feature/types/atomlabel/AtomIsCarbon.class
deleted file mode 100644
index 498cbd3..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsCarbon.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsCarboxylOxygen.class b/java/joelib2/feature/types/atomlabel/AtomIsCarboxylOxygen.class
deleted file mode 100644
index c88f262..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsCarboxylOxygen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsChiral.class b/java/joelib2/feature/types/atomlabel/AtomIsChiral.class
deleted file mode 100644
index 3f522ee..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsChiral.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsClockwise.class b/java/joelib2/feature/types/atomlabel/AtomIsClockwise.class
deleted file mode 100644
index 1439262..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsClockwise.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsElectronegative.class b/java/joelib2/feature/types/atomlabel/AtomIsElectronegative.class
deleted file mode 100644
index 7c1a094..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsElectronegative.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsHalogen.class b/java/joelib2/feature/types/atomlabel/AtomIsHalogen.class
deleted file mode 100644
index 5191192..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsHalogen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsHeteroatom.class b/java/joelib2/feature/types/atomlabel/AtomIsHeteroatom.class
deleted file mode 100644
index 3884e98..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsHeteroatom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsHydrogen.class b/java/joelib2/feature/types/atomlabel/AtomIsHydrogen.class
deleted file mode 100644
index e430151..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsHydrogen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsNegative.class b/java/joelib2/feature/types/atomlabel/AtomIsNegative.class
deleted file mode 100644
index 3a474ae..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsNegative.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsNitroOxygen.class b/java/joelib2/feature/types/atomlabel/AtomIsNitroOxygen.class
deleted file mode 100644
index 1de291a..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsNitroOxygen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsNitrogen.class b/java/joelib2/feature/types/atomlabel/AtomIsNitrogen.class
deleted file mode 100644
index f17d1cc..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsNitrogen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsNonPolarHydrogen.class b/java/joelib2/feature/types/atomlabel/AtomIsNonPolarHydrogen.class
deleted file mode 100644
index d7f10bc..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsNonPolarHydrogen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsOxygen.class b/java/joelib2/feature/types/atomlabel/AtomIsOxygen.class
deleted file mode 100644
index 32cce26..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsOxygen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsPhosphateOxygen.class b/java/joelib2/feature/types/atomlabel/AtomIsPhosphateOxygen.class
deleted file mode 100644
index fc12146..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsPhosphateOxygen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsPhosphorus.class b/java/joelib2/feature/types/atomlabel/AtomIsPhosphorus.class
deleted file mode 100644
index 8959e43..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsPhosphorus.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsPolarHydrogen.class b/java/joelib2/feature/types/atomlabel/AtomIsPolarHydrogen.class
deleted file mode 100644
index 2258947..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsPolarHydrogen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsPositive.class b/java/joelib2/feature/types/atomlabel/AtomIsPositive.class
deleted file mode 100644
index abe8138..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsPositive.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsSulfateOxygen.class b/java/joelib2/feature/types/atomlabel/AtomIsSulfateOxygen.class
deleted file mode 100644
index fff200b..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsSulfateOxygen.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsSulfur.class b/java/joelib2/feature/types/atomlabel/AtomIsSulfur.class
deleted file mode 100644
index d1588dc..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsSulfur.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomIsUnsaturated.class b/java/joelib2/feature/types/atomlabel/AtomIsUnsaturated.class
deleted file mode 100644
index 1fa9128..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomIsUnsaturated.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomKekuleBondOrderSum.class b/java/joelib2/feature/types/atomlabel/AtomKekuleBondOrderSum.class
deleted file mode 100644
index 9d577ab..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomKekuleBondOrderSum.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomMass.class b/java/joelib2/feature/types/atomlabel/AtomMass.class
deleted file mode 100644
index c343605..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomMass.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomPartialCharge.class b/java/joelib2/feature/types/atomlabel/AtomPartialCharge.class
deleted file mode 100644
index 97b8f6d..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomPartialCharge.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomType.class b/java/joelib2/feature/types/atomlabel/AtomType.class
deleted file mode 100644
index 8b42f26..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomValence.class b/java/joelib2/feature/types/atomlabel/AtomValence.class
deleted file mode 100644
index e0c2223..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomValence.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomValenceSum.class b/java/joelib2/feature/types/atomlabel/AtomValenceSum.class
deleted file mode 100644
index 5b82086..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomValenceSum.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atomlabel/AtomVanDerWaalsVolume.class b/java/joelib2/feature/types/atomlabel/AtomVanDerWaalsVolume.class
deleted file mode 100644
index b5e83f5..0000000
--- a/java/joelib2/feature/types/atomlabel/AtomVanDerWaalsVolume.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/AtomPair.class b/java/joelib2/feature/types/atompair/AtomPair.class
deleted file mode 100644
index 00cbf73..0000000
--- a/java/joelib2/feature/types/atompair/AtomPair.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/AtomPairAtomType.class b/java/joelib2/feature/types/atompair/AtomPairAtomType.class
deleted file mode 100644
index ae11578..0000000
--- a/java/joelib2/feature/types/atompair/AtomPairAtomType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/AtomPairResult.class b/java/joelib2/feature/types/atompair/AtomPairResult.class
deleted file mode 100644
index 86cb207..0000000
--- a/java/joelib2/feature/types/atompair/AtomPairResult.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/AtomPairTypeComparator.class b/java/joelib2/feature/types/atompair/AtomPairTypeComparator.class
deleted file mode 100644
index 6bcb50d..0000000
--- a/java/joelib2/feature/types/atompair/AtomPairTypeComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/AtomPairTypeHolder.class b/java/joelib2/feature/types/atompair/AtomPairTypeHolder.class
deleted file mode 100644
index 86b9edf..0000000
--- a/java/joelib2/feature/types/atompair/AtomPairTypeHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/AtomTypePair.class b/java/joelib2/feature/types/atompair/AtomTypePair.class
deleted file mode 100644
index c5140cf..0000000
--- a/java/joelib2/feature/types/atompair/AtomTypePair.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/BasicAPDistanceMetric.class b/java/joelib2/feature/types/atompair/BasicAPDistanceMetric.class
deleted file mode 100644
index 559e573..0000000
--- a/java/joelib2/feature/types/atompair/BasicAPDistanceMetric.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/atompair/TopologicalAtomPair.class b/java/joelib2/feature/types/atompair/TopologicalAtomPair.class
deleted file mode 100644
index ef762ae..0000000
--- a/java/joelib2/feature/types/atompair/TopologicalAtomPair.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondInAromaticSystem.class b/java/joelib2/feature/types/bondlabel/BondInAromaticSystem.class
deleted file mode 100644
index 2a9ce26..0000000
--- a/java/joelib2/feature/types/bondlabel/BondInAromaticSystem.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondInRing.class b/java/joelib2/feature/types/bondlabel/BondInRing.class
deleted file mode 100644
index 65a0d34..0000000
--- a/java/joelib2/feature/types/bondlabel/BondInRing.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondIsAmide.class b/java/joelib2/feature/types/bondlabel/BondIsAmide.class
deleted file mode 100644
index 453dffc..0000000
--- a/java/joelib2/feature/types/bondlabel/BondIsAmide.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondIsCarbonyl.class b/java/joelib2/feature/types/bondlabel/BondIsCarbonyl.class
deleted file mode 100644
index fe98d83..0000000
--- a/java/joelib2/feature/types/bondlabel/BondIsCarbonyl.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondIsClosure.class b/java/joelib2/feature/types/bondlabel/BondIsClosure.class
deleted file mode 100644
index 3071f93..0000000
--- a/java/joelib2/feature/types/bondlabel/BondIsClosure.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondIsEster.class b/java/joelib2/feature/types/bondlabel/BondIsEster.class
deleted file mode 100644
index 8ff62d5..0000000
--- a/java/joelib2/feature/types/bondlabel/BondIsEster.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondIsPrimaryAmide.class b/java/joelib2/feature/types/bondlabel/BondIsPrimaryAmide.class
deleted file mode 100644
index 21dc3cc..0000000
--- a/java/joelib2/feature/types/bondlabel/BondIsPrimaryAmide.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondIsRotor.class b/java/joelib2/feature/types/bondlabel/BondIsRotor.class
deleted file mode 100644
index 29970ab..0000000
--- a/java/joelib2/feature/types/bondlabel/BondIsRotor.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/bondlabel/BondKekuleType.class b/java/joelib2/feature/types/bondlabel/BondKekuleType.class
deleted file mode 100644
index 29372b0..0000000
--- a/java/joelib2/feature/types/bondlabel/BondKekuleType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/AcidicGroups.class b/java/joelib2/feature/types/count/AcidicGroups.class
deleted file mode 100644
index 7112585..0000000
--- a/java/joelib2/feature/types/count/AcidicGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/AliphaticOHGroups.class b/java/joelib2/feature/types/count/AliphaticOHGroups.class
deleted file mode 100644
index 72984b5..0000000
--- a/java/joelib2/feature/types/count/AliphaticOHGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/AromaticBonds.class b/java/joelib2/feature/types/count/AromaticBonds.class
deleted file mode 100644
index 897b354..0000000
--- a/java/joelib2/feature/types/count/AromaticBonds.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/AromaticOHGroups.class b/java/joelib2/feature/types/count/AromaticOHGroups.class
deleted file mode 100644
index eeea1de..0000000
--- a/java/joelib2/feature/types/count/AromaticOHGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/BasicGroups.class b/java/joelib2/feature/types/count/BasicGroups.class
deleted file mode 100644
index 5689f54..0000000
--- a/java/joelib2/feature/types/count/BasicGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/HBA1.class b/java/joelib2/feature/types/count/HBA1.class
deleted file mode 100644
index 8b2a057..0000000
--- a/java/joelib2/feature/types/count/HBA1.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/HBA2.class b/java/joelib2/feature/types/count/HBA2.class
deleted file mode 100644
index b3af80c..0000000
--- a/java/joelib2/feature/types/count/HBA2.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/HBD1.class b/java/joelib2/feature/types/count/HBD1.class
deleted file mode 100644
index b8c8c9f..0000000
--- a/java/joelib2/feature/types/count/HBD1.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/HBD2.class b/java/joelib2/feature/types/count/HBD2.class
deleted file mode 100644
index e142d8e..0000000
--- a/java/joelib2/feature/types/count/HBD2.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/HeavyBonds.class b/java/joelib2/feature/types/count/HeavyBonds.class
deleted file mode 100644
index 4c4453a..0000000
--- a/java/joelib2/feature/types/count/HeavyBonds.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/HeteroCycles.class b/java/joelib2/feature/types/count/HeteroCycles.class
deleted file mode 100644
index 75d58bb..0000000
--- a/java/joelib2/feature/types/count/HeteroCycles.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/HydrophobicGroups.class b/java/joelib2/feature/types/count/HydrophobicGroups.class
deleted file mode 100644
index b6b6588..0000000
--- a/java/joelib2/feature/types/count/HydrophobicGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NO2Groups.class b/java/joelib2/feature/types/count/NO2Groups.class
deleted file mode 100644
index 1f591d9..0000000
--- a/java/joelib2/feature/types/count/NO2Groups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfAtoms.class b/java/joelib2/feature/types/count/NumberOfAtoms.class
deleted file mode 100644
index 25e5e68..0000000
--- a/java/joelib2/feature/types/count/NumberOfAtoms.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfB.class b/java/joelib2/feature/types/count/NumberOfB.class
deleted file mode 100644
index bc4043d..0000000
--- a/java/joelib2/feature/types/count/NumberOfB.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfBonds.class b/java/joelib2/feature/types/count/NumberOfBonds.class
deleted file mode 100644
index d354136..0000000
--- a/java/joelib2/feature/types/count/NumberOfBonds.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfBr.class b/java/joelib2/feature/types/count/NumberOfBr.class
deleted file mode 100644
index 7ecce46..0000000
--- a/java/joelib2/feature/types/count/NumberOfBr.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfC.class b/java/joelib2/feature/types/count/NumberOfC.class
deleted file mode 100644
index f80604a..0000000
--- a/java/joelib2/feature/types/count/NumberOfC.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfCl.class b/java/joelib2/feature/types/count/NumberOfCl.class
deleted file mode 100644
index 28ddb5f..0000000
--- a/java/joelib2/feature/types/count/NumberOfCl.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfF.class b/java/joelib2/feature/types/count/NumberOfF.class
deleted file mode 100644
index 70c6a30..0000000
--- a/java/joelib2/feature/types/count/NumberOfF.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfHal.class b/java/joelib2/feature/types/count/NumberOfHal.class
deleted file mode 100644
index a5c00f5..0000000
--- a/java/joelib2/feature/types/count/NumberOfHal.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfI.class b/java/joelib2/feature/types/count/NumberOfI.class
deleted file mode 100644
index 982a609..0000000
--- a/java/joelib2/feature/types/count/NumberOfI.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfN.class b/java/joelib2/feature/types/count/NumberOfN.class
deleted file mode 100644
index 9a5fa15..0000000
--- a/java/joelib2/feature/types/count/NumberOfN.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfO.class b/java/joelib2/feature/types/count/NumberOfO.class
deleted file mode 100644
index 8162acb..0000000
--- a/java/joelib2/feature/types/count/NumberOfO.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfP.class b/java/joelib2/feature/types/count/NumberOfP.class
deleted file mode 100644
index b47958e..0000000
--- a/java/joelib2/feature/types/count/NumberOfP.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/NumberOfS.class b/java/joelib2/feature/types/count/NumberOfS.class
deleted file mode 100644
index 810e5b9..0000000
--- a/java/joelib2/feature/types/count/NumberOfS.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/OSOGroups.class b/java/joelib2/feature/types/count/OSOGroups.class
deleted file mode 100644
index a4b8828..0000000
--- a/java/joelib2/feature/types/count/OSOGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/SO2Groups.class b/java/joelib2/feature/types/count/SO2Groups.class
deleted file mode 100644
index 3a1d727..0000000
--- a/java/joelib2/feature/types/count/SO2Groups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/types/count/SOGroups.class b/java/joelib2/feature/types/count/SOGroups.class
deleted file mode 100644
index eb6582e..0000000
--- a/java/joelib2/feature/types/count/SOGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/util/AtomPropertyDescriptors.class b/java/joelib2/feature/util/AtomPropertyDescriptors.class
deleted file mode 100644
index 2d1c81b..0000000
--- a/java/joelib2/feature/util/AtomPropertyDescriptors.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/feature/util/SMARTSDescriptors.class b/java/joelib2/feature/util/SMARTSDescriptors.class
deleted file mode 100644
index 871743d..0000000
--- a/java/joelib2/feature/util/SMARTSDescriptors.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/ConvertPanel$ConvertActionListener.class b/java/joelib2/gui/example/ConvertPanel$ConvertActionListener.class
deleted file mode 100644
index 95e5954..0000000
--- a/java/joelib2/gui/example/ConvertPanel$ConvertActionListener.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/ConvertPanel.class b/java/joelib2/gui/example/ConvertPanel.class
deleted file mode 100644
index c553c6e..0000000
--- a/java/joelib2/gui/example/ConvertPanel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/InfoPanel$1.class b/java/joelib2/gui/example/InfoPanel$1.class
deleted file mode 100644
index c9a203a..0000000
--- a/java/joelib2/gui/example/InfoPanel$1.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/InfoPanel$DescriptorListActionListener.class b/java/joelib2/gui/example/InfoPanel$DescriptorListActionListener.class
deleted file mode 100644
index bd05dbc..0000000
--- a/java/joelib2/gui/example/InfoPanel$DescriptorListActionListener.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/InfoPanel$InfoActionListener.class b/java/joelib2/gui/example/InfoPanel$InfoActionListener.class
deleted file mode 100644
index 13d6812..0000000
--- a/java/joelib2/gui/example/InfoPanel$InfoActionListener.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/InfoPanel.class b/java/joelib2/gui/example/InfoPanel.class
deleted file mode 100644
index b9af010..0000000
--- a/java/joelib2/gui/example/InfoPanel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/SelectionPanel.class b/java/joelib2/gui/example/SelectionPanel.class
deleted file mode 100644
index a31c558..0000000
--- a/java/joelib2/gui/example/SelectionPanel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/SimpleGUIExample$1.class b/java/joelib2/gui/example/SimpleGUIExample$1.class
deleted file mode 100644
index 7e8e3f7..0000000
--- a/java/joelib2/gui/example/SimpleGUIExample$1.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/SimpleGUIExample$JOELibTestGUIActionListener.class b/java/joelib2/gui/example/SimpleGUIExample$JOELibTestGUIActionListener.class
deleted file mode 100644
index 2b4e29b..0000000
--- a/java/joelib2/gui/example/SimpleGUIExample$JOELibTestGUIActionListener.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/SimpleGUIExample.class b/java/joelib2/gui/example/SimpleGUIExample.class
deleted file mode 100644
index bf22459..0000000
--- a/java/joelib2/gui/example/SimpleGUIExample.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/example/StatisticPanel.class b/java/joelib2/gui/example/StatisticPanel.class
deleted file mode 100644
index 6abbb5c..0000000
--- a/java/joelib2/gui/example/StatisticPanel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/jmol/Joelib3DPanel.class b/java/joelib2/gui/jmol/Joelib3DPanel.class
deleted file mode 100644
index 4a54998..0000000
--- a/java/joelib2/gui/jmol/Joelib3DPanel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/jmol/JoelibJmolAdapter$AtomIterator.class b/java/joelib2/gui/jmol/JoelibJmolAdapter$AtomIterator.class
deleted file mode 100644
index 1e3ab43..0000000
--- a/java/joelib2/gui/jmol/JoelibJmolAdapter$AtomIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/jmol/JoelibJmolAdapter$BondIterator.class b/java/joelib2/gui/jmol/JoelibJmolAdapter$BondIterator.class
deleted file mode 100644
index 3fbedb5..0000000
--- a/java/joelib2/gui/jmol/JoelibJmolAdapter$BondIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/jmol/JoelibJmolAdapter.class b/java/joelib2/gui/jmol/JoelibJmolAdapter.class
deleted file mode 100644
index 40eed1e..0000000
--- a/java/joelib2/gui/jmol/JoelibJmolAdapter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/Arrow.class b/java/joelib2/gui/render2D/Arrow.class
deleted file mode 100644
index 581d630..0000000
--- a/java/joelib2/gui/render2D/Arrow.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/Arrows.class b/java/joelib2/gui/render2D/Arrows.class
deleted file mode 100644
index 13522cc..0000000
--- a/java/joelib2/gui/render2D/Arrows.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/ConjugatedRing.class b/java/joelib2/gui/render2D/ConjugatedRing.class
deleted file mode 100644
index 990230b..0000000
--- a/java/joelib2/gui/render2D/ConjugatedRing.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/ConjugatedRings.class b/java/joelib2/gui/render2D/ConjugatedRings.class
deleted file mode 100644
index cdbb0b5..0000000
--- a/java/joelib2/gui/render2D/ConjugatedRings.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/FromToAtoms.class b/java/joelib2/gui/render2D/FromToAtoms.class
deleted file mode 100644
index 4152230..0000000
--- a/java/joelib2/gui/render2D/FromToAtoms.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/Mol2Image.class b/java/joelib2/gui/render2D/Mol2Image.class
deleted file mode 100644
index f45b276..0000000
--- a/java/joelib2/gui/render2D/Mol2Image.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/MoleculeViewer2D.class b/java/joelib2/gui/render2D/MoleculeViewer2D.class
deleted file mode 100644
index 01a67bc..0000000
--- a/java/joelib2/gui/render2D/MoleculeViewer2D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/OrthoLine.class b/java/joelib2/gui/render2D/OrthoLine.class
deleted file mode 100644
index 8675ce2..0000000
--- a/java/joelib2/gui/render2D/OrthoLine.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/OrthoLines.class b/java/joelib2/gui/render2D/OrthoLines.class
deleted file mode 100644
index 79b49f5..0000000
--- a/java/joelib2/gui/render2D/OrthoLines.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/RenderAtom.class b/java/joelib2/gui/render2D/RenderAtom.class
deleted file mode 100644
index 6cd0151..0000000
--- a/java/joelib2/gui/render2D/RenderAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/RenderHelper.class b/java/joelib2/gui/render2D/RenderHelper.class
deleted file mode 100644
index a3e2607..0000000
--- a/java/joelib2/gui/render2D/RenderHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/Renderer2D.class b/java/joelib2/gui/render2D/Renderer2D.class
deleted file mode 100644
index af63cf3..0000000
--- a/java/joelib2/gui/render2D/Renderer2D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/Renderer2DChangeListener.class b/java/joelib2/gui/render2D/Renderer2DChangeListener.class
deleted file mode 100644
index aad1e40..0000000
--- a/java/joelib2/gui/render2D/Renderer2DChangeListener.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/Renderer2DModel.class b/java/joelib2/gui/render2D/Renderer2DModel.class
deleted file mode 100644
index cadd564..0000000
--- a/java/joelib2/gui/render2D/Renderer2DModel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render2D/RenderingAtoms.class b/java/joelib2/gui/render2D/RenderingAtoms.class
deleted file mode 100644
index 5885960..0000000
--- a/java/joelib2/gui/render2D/RenderingAtoms.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/Viewer.class b/java/joelib2/gui/render3D/Viewer.class
deleted file mode 100644
index d19a749..0000000
--- a/java/joelib2/gui/render3D/Viewer.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$1.class b/java/joelib2/gui/render3D/ViewerFrame$1.class
deleted file mode 100644
index 4d2d2a5..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$1.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$10.class b/java/joelib2/gui/render3D/ViewerFrame$10.class
deleted file mode 100644
index 04bc511..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$10.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$11.class b/java/joelib2/gui/render3D/ViewerFrame$11.class
deleted file mode 100644
index fc0bfc9..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$11.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$12.class b/java/joelib2/gui/render3D/ViewerFrame$12.class
deleted file mode 100644
index 28b93e6..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$12.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$13.class b/java/joelib2/gui/render3D/ViewerFrame$13.class
deleted file mode 100644
index 3a64bdf..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$13.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$14.class b/java/joelib2/gui/render3D/ViewerFrame$14.class
deleted file mode 100644
index ac18262..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$14.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$15.class b/java/joelib2/gui/render3D/ViewerFrame$15.class
deleted file mode 100644
index bf3451c..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$15.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$16.class b/java/joelib2/gui/render3D/ViewerFrame$16.class
deleted file mode 100644
index c156c6c..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$16.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$2.class b/java/joelib2/gui/render3D/ViewerFrame$2.class
deleted file mode 100644
index 6de1a65..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$2.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$3.class b/java/joelib2/gui/render3D/ViewerFrame$3.class
deleted file mode 100644
index 17b07e1..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$3.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$4.class b/java/joelib2/gui/render3D/ViewerFrame$4.class
deleted file mode 100644
index 935e9d5..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$4.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$5.class b/java/joelib2/gui/render3D/ViewerFrame$5.class
deleted file mode 100644
index ddcbbc1..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$5.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$6.class b/java/joelib2/gui/render3D/ViewerFrame$6.class
deleted file mode 100644
index c5cb44a..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$6.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$7.class b/java/joelib2/gui/render3D/ViewerFrame$7.class
deleted file mode 100644
index 7d5af16..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$7.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$8.class b/java/joelib2/gui/render3D/ViewerFrame$8.class
deleted file mode 100644
index 178f605..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$8.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame$9.class b/java/joelib2/gui/render3D/ViewerFrame$9.class
deleted file mode 100644
index 6250bd8..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame$9.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerFrame.class b/java/joelib2/gui/render3D/ViewerFrame.class
deleted file mode 100644
index ddc7600..0000000
--- a/java/joelib2/gui/render3D/ViewerFrame.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/ViewerUsage.class b/java/joelib2/gui/render3D/ViewerUsage.class
deleted file mode 100644
index 1777fc0..0000000
--- a/java/joelib2/gui/render3D/ViewerUsage.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/AtomNode.class b/java/joelib2/gui/render3D/graphics3D/AtomNode.class
deleted file mode 100644
index 06d8292..0000000
--- a/java/joelib2/gui/render3D/graphics3D/AtomNode.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/BondNode.class b/java/joelib2/gui/render3D/graphics3D/BondNode.class
deleted file mode 100644
index d55575a..0000000
--- a/java/joelib2/gui/render3D/graphics3D/BondNode.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/Cylinder.class b/java/joelib2/gui/render3D/graphics3D/Cylinder.class
deleted file mode 100644
index ccbba3e..0000000
--- a/java/joelib2/gui/render3D/graphics3D/Cylinder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/DragBehavior.class b/java/joelib2/gui/render3D/graphics3D/DragBehavior.class
deleted file mode 100644
index dba0044..0000000
--- a/java/joelib2/gui/render3D/graphics3D/DragBehavior.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/IcoSphere.class b/java/joelib2/gui/render3D/graphics3D/IcoSphere.class
deleted file mode 100644
index d27fe27..0000000
--- a/java/joelib2/gui/render3D/graphics3D/IcoSphere.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/IndexedCylinder.class b/java/joelib2/gui/render3D/graphics3D/IndexedCylinder.class
deleted file mode 100644
index cb7acb8..0000000
--- a/java/joelib2/gui/render3D/graphics3D/IndexedCylinder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/JPanel3D.class b/java/joelib2/gui/render3D/graphics3D/JPanel3D.class
deleted file mode 100644
index 1730d3b..0000000
--- a/java/joelib2/gui/render3D/graphics3D/JPanel3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/MolecularScene.class b/java/joelib2/gui/render3D/graphics3D/MolecularScene.class
deleted file mode 100644
index c2b1360..0000000
--- a/java/joelib2/gui/render3D/graphics3D/MolecularScene.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/MoleculeNode.class b/java/joelib2/gui/render3D/graphics3D/MoleculeNode.class
deleted file mode 100644
index b42f494..0000000
--- a/java/joelib2/gui/render3D/graphics3D/MoleculeNode.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/MouseFastRotate.class b/java/joelib2/gui/render3D/graphics3D/MouseFastRotate.class
deleted file mode 100644
index 3493516..0000000
--- a/java/joelib2/gui/render3D/graphics3D/MouseFastRotate.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/PickHighlightBehavior.class b/java/joelib2/gui/render3D/graphics3D/PickHighlightBehavior.class
deleted file mode 100644
index 14b56bb..0000000
--- a/java/joelib2/gui/render3D/graphics3D/PickHighlightBehavior.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/RenderStyle.class b/java/joelib2/gui/render3D/graphics3D/RenderStyle.class
deleted file mode 100644
index ffce873..0000000
--- a/java/joelib2/gui/render3D/graphics3D/RenderStyle.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/RenderTable.class b/java/joelib2/gui/render3D/graphics3D/RenderTable.class
deleted file mode 100644
index 5e688e2..0000000
--- a/java/joelib2/gui/render3D/graphics3D/RenderTable.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/SharedAtomGroup.class b/java/joelib2/gui/render3D/graphics3D/SharedAtomGroup.class
deleted file mode 100644
index 4ffef9f..0000000
--- a/java/joelib2/gui/render3D/graphics3D/SharedAtomGroup.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/SharedBondGroup.class b/java/joelib2/gui/render3D/graphics3D/SharedBondGroup.class
deleted file mode 100644
index 440f793..0000000
--- a/java/joelib2/gui/render3D/graphics3D/SharedBondGroup.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/graphics3D/Sphere.class b/java/joelib2/gui/render3D/graphics3D/Sphere.class
deleted file mode 100644
index efde07c..0000000
--- a/java/joelib2/gui/render3D/graphics3D/Sphere.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/math/geometry/GeoVector3D.class b/java/joelib2/gui/render3D/math/geometry/GeoVector3D.class
deleted file mode 100644
index 5c4e2d0..0000000
--- a/java/joelib2/gui/render3D/math/geometry/GeoVector3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/math/geometry/Geometry.class b/java/joelib2/gui/render3D/math/geometry/Geometry.class
deleted file mode 100644
index 11eabe0..0000000
--- a/java/joelib2/gui/render3D/math/geometry/Geometry.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/math/geometry/Line.class b/java/joelib2/gui/render3D/math/geometry/Line.class
deleted file mode 100644
index 1e6d71c..0000000
--- a/java/joelib2/gui/render3D/math/geometry/Line.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/math/geometry/Point3D.class b/java/joelib2/gui/render3D/math/geometry/Point3D.class
deleted file mode 100644
index f8cc83c..0000000
--- a/java/joelib2/gui/render3D/math/geometry/Point3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/math/util/MathUtils.class b/java/joelib2/gui/render3D/math/util/MathUtils.class
deleted file mode 100644
index eb82ac6..0000000
--- a/java/joelib2/gui/render3D/math/util/MathUtils.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/molecule/Matrix3D.class b/java/joelib2/gui/render3D/molecule/Matrix3D.class
deleted file mode 100644
index 6d6d66f..0000000
--- a/java/joelib2/gui/render3D/molecule/Matrix3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/molecule/ViewerAtom.class b/java/joelib2/gui/render3D/molecule/ViewerAtom.class
deleted file mode 100644
index ecf62c2..0000000
--- a/java/joelib2/gui/render3D/molecule/ViewerAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/molecule/ViewerAtoms.class b/java/joelib2/gui/render3D/molecule/ViewerAtoms.class
deleted file mode 100644
index 4a98476..0000000
--- a/java/joelib2/gui/render3D/molecule/ViewerAtoms.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/molecule/ViewerBond.class b/java/joelib2/gui/render3D/molecule/ViewerBond.class
deleted file mode 100644
index 44c477a..0000000
--- a/java/joelib2/gui/render3D/molecule/ViewerBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/molecule/ViewerBonds.class b/java/joelib2/gui/render3D/molecule/ViewerBonds.class
deleted file mode 100644
index 8a5a7e9..0000000
--- a/java/joelib2/gui/render3D/molecule/ViewerBonds.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/molecule/ViewerMolecule.class b/java/joelib2/gui/render3D/molecule/ViewerMolecule.class
deleted file mode 100644
index 9336112..0000000
--- a/java/joelib2/gui/render3D/molecule/ViewerMolecule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/usage.txt b/java/joelib2/gui/render3D/usage.txt
deleted file mode 100644
index 9088eff..0000000
--- a/java/joelib2/gui/render3D/usage.txt
+++ /dev/null
@@ -1,11 +0,0 @@
-Rotate molecule:
-Drag with left mouse button pressed
-
-Move molecule:
-Drag with right mouse button pressed
-
-Zoom molecule:
-Drag with middle button
-
-Change the rendering style using the
-"View" menu. \ No newline at end of file
diff --git a/java/joelib2/gui/render3D/util/CentralDisplayAdapter.class b/java/joelib2/gui/render3D/util/CentralDisplayAdapter.class
deleted file mode 100644
index e0f8e05..0000000
--- a/java/joelib2/gui/render3D/util/CentralDisplayAdapter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/util/CentralLookup.class b/java/joelib2/gui/render3D/util/CentralLookup.class
deleted file mode 100644
index a6a1c55..0000000
--- a/java/joelib2/gui/render3D/util/CentralLookup.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/util/Java3DHelper.class b/java/joelib2/gui/render3D/util/Java3DHelper.class
deleted file mode 100644
index 2759e26..0000000
--- a/java/joelib2/gui/render3D/util/Java3DHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/util/MolViewerEvent.class b/java/joelib2/gui/render3D/util/MolViewerEvent.class
deleted file mode 100644
index 6da301a..0000000
--- a/java/joelib2/gui/render3D/util/MolViewerEvent.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/util/MolViewerEventAdapter.class b/java/joelib2/gui/render3D/util/MolViewerEventAdapter.class
deleted file mode 100644
index 97faa05..0000000
--- a/java/joelib2/gui/render3D/util/MolViewerEventAdapter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/render3D/util/MolViewerEventListener.class b/java/joelib2/gui/render3D/util/MolViewerEventListener.class
deleted file mode 100644
index 8fcf11c..0000000
--- a/java/joelib2/gui/render3D/util/MolViewerEventListener.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/util/JEditorPaneAndPagePrinter.class b/java/joelib2/gui/util/JEditorPaneAndPagePrinter.class
deleted file mode 100644
index be3457d..0000000
--- a/java/joelib2/gui/util/JEditorPaneAndPagePrinter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/util/JLog4JPanel$LogWriter.class b/java/joelib2/gui/util/JLog4JPanel$LogWriter.class
deleted file mode 100644
index a153486..0000000
--- a/java/joelib2/gui/util/JLog4JPanel$LogWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/util/JLog4JPanel.class b/java/joelib2/gui/util/JLog4JPanel.class
deleted file mode 100644
index 88bae13..0000000
--- a/java/joelib2/gui/util/JLog4JPanel.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/util/MolFileChooser.class b/java/joelib2/gui/util/MolFileChooser.class
deleted file mode 100644
index 8d18f87..0000000
--- a/java/joelib2/gui/util/MolFileChooser.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/util/MolFileFilter.class b/java/joelib2/gui/util/MolFileFilter.class
deleted file mode 100644
index 0052198..0000000
--- a/java/joelib2/gui/util/MolFileFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/gui/util/ToolTipInfo.class b/java/joelib2/gui/util/ToolTipInfo.class
deleted file mode 100644
index a4d1283..0000000
--- a/java/joelib2/gui/util/ToolTipInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/AbstractReaderWriterPipe.class b/java/joelib2/io/AbstractReaderWriterPipe.class
deleted file mode 100644
index ddbb542..0000000
--- a/java/joelib2/io/AbstractReaderWriterPipe.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/BasicIOType.class b/java/joelib2/io/BasicIOType.class
deleted file mode 100644
index 402ff79..0000000
--- a/java/joelib2/io/BasicIOType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/BasicIOTypeHolder.class b/java/joelib2/io/BasicIOTypeHolder.class
deleted file mode 100644
index 6474a44..0000000
--- a/java/joelib2/io/BasicIOTypeHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/BasicImageWriter.class b/java/joelib2/io/BasicImageWriter.class
deleted file mode 100644
index ee6d78c..0000000
--- a/java/joelib2/io/BasicImageWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/BasicMoleculeWriter.class b/java/joelib2/io/BasicMoleculeWriter.class
deleted file mode 100644
index 25d8035..0000000
--- a/java/joelib2/io/BasicMoleculeWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/BasicReader.class b/java/joelib2/io/BasicReader.class
deleted file mode 100644
index 4691f9a..0000000
--- a/java/joelib2/io/BasicReader.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/IOType.class b/java/joelib2/io/IOType.class
deleted file mode 100644
index a5246dc..0000000
--- a/java/joelib2/io/IOType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/IOTypeHolder.class b/java/joelib2/io/IOTypeHolder.class
deleted file mode 100644
index 0553057..0000000
--- a/java/joelib2/io/IOTypeHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/ImageWriter.class b/java/joelib2/io/ImageWriter.class
deleted file mode 100644
index 7b91751..0000000
--- a/java/joelib2/io/ImageWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeCallback.class b/java/joelib2/io/MoleculeCallback.class
deleted file mode 100644
index a83b750..0000000
--- a/java/joelib2/io/MoleculeCallback.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeFileExport.class b/java/joelib2/io/MoleculeFileExport.class
deleted file mode 100644
index d0220b6..0000000
--- a/java/joelib2/io/MoleculeFileExport.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeFileHelper.class b/java/joelib2/io/MoleculeFileHelper.class
deleted file mode 100644
index 79784b9..0000000
--- a/java/joelib2/io/MoleculeFileHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeFileIO.class b/java/joelib2/io/MoleculeFileIO.class
deleted file mode 100644
index 3f9ba6b..0000000
--- a/java/joelib2/io/MoleculeFileIO.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeFileImport.class b/java/joelib2/io/MoleculeFileImport.class
deleted file mode 100644
index c03722f..0000000
--- a/java/joelib2/io/MoleculeFileImport.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeIOException.class b/java/joelib2/io/MoleculeIOException.class
deleted file mode 100644
index 6602d55..0000000
--- a/java/joelib2/io/MoleculeIOException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeReader.class b/java/joelib2/io/MoleculeReader.class
deleted file mode 100644
index e9459b5..0000000
--- a/java/joelib2/io/MoleculeReader.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeReaderWriterPipe.class b/java/joelib2/io/MoleculeReaderWriterPipe.class
deleted file mode 100644
index be071e6..0000000
--- a/java/joelib2/io/MoleculeReaderWriterPipe.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/MoleculeWriter.class b/java/joelib2/io/MoleculeWriter.class
deleted file mode 100644
index 61ba8b2..0000000
--- a/java/joelib2/io/MoleculeWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/PropertyWriter.class b/java/joelib2/io/PropertyWriter.class
deleted file mode 100644
index 7fcf7f5..0000000
--- a/java/joelib2/io/PropertyWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Amber.class b/java/joelib2/io/types/Amber.class
deleted file mode 100644
index 9ce9ae3..0000000
--- a/java/joelib2/io/types/Amber.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/BMP.class b/java/joelib2/io/types/BMP.class
deleted file mode 100644
index 464a0f6..0000000
--- a/java/joelib2/io/types/BMP.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/ChemicalMarkupLanguage.class b/java/joelib2/io/types/ChemicalMarkupLanguage.class
deleted file mode 100644
index ec19323..0000000
--- a/java/joelib2/io/types/ChemicalMarkupLanguage.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/ClearTextFormat.class b/java/joelib2/io/types/ClearTextFormat.class
deleted file mode 100644
index 46b4bd7..0000000
--- a/java/joelib2/io/types/ClearTextFormat.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Flat.class b/java/joelib2/io/types/Flat.class
deleted file mode 100644
index 4dfb41c..0000000
--- a/java/joelib2/io/types/Flat.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/GIF.class b/java/joelib2/io/types/GIF.class
deleted file mode 100644
index c252f06..0000000
--- a/java/joelib2/io/types/GIF.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Gaussian.class b/java/joelib2/io/types/Gaussian.class
deleted file mode 100644
index 90e35b8..0000000
--- a/java/joelib2/io/types/Gaussian.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Ghemical.class b/java/joelib2/io/types/Ghemical.class
deleted file mode 100644
index c776727..0000000
--- a/java/joelib2/io/types/Ghemical.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/HIN.class b/java/joelib2/io/types/HIN.class
deleted file mode 100644
index 4c02ecb..0000000
--- a/java/joelib2/io/types/HIN.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/JCAMP.class b/java/joelib2/io/types/JCAMP.class
deleted file mode 100644
index 4be9b8d..0000000
--- a/java/joelib2/io/types/JCAMP.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/JPEG.class b/java/joelib2/io/types/JPEG.class
deleted file mode 100644
index e53cd46..0000000
--- a/java/joelib2/io/types/JPEG.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/MDLSD.class b/java/joelib2/io/types/MDLSD.class
deleted file mode 100644
index 466ce65..0000000
--- a/java/joelib2/io/types/MDLSD.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Matlab.class b/java/joelib2/io/types/Matlab.class
deleted file mode 100644
index 439e73c..0000000
--- a/java/joelib2/io/types/Matlab.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/MolconnZ.class b/java/joelib2/io/types/MolconnZ.class
deleted file mode 100644
index 0757adf..0000000
--- a/java/joelib2/io/types/MolconnZ.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Mopac.class b/java/joelib2/io/types/Mopac.class
deleted file mode 100644
index d315e50..0000000
--- a/java/joelib2/io/types/Mopac.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/PDB.class b/java/joelib2/io/types/PDB.class
deleted file mode 100644
index 2fb591f..0000000
--- a/java/joelib2/io/types/PDB.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/PDF.class b/java/joelib2/io/types/PDF.class
deleted file mode 100644
index 0aef55a..0000000
--- a/java/joelib2/io/types/PDF.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/PNG.class b/java/joelib2/io/types/PNG.class
deleted file mode 100644
index ad5cc88..0000000
--- a/java/joelib2/io/types/PNG.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/POVRay.class b/java/joelib2/io/types/POVRay.class
deleted file mode 100644
index ac784fd..0000000
--- a/java/joelib2/io/types/POVRay.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/PPM.class b/java/joelib2/io/types/PPM.class
deleted file mode 100644
index cb4abe4..0000000
--- a/java/joelib2/io/types/PPM.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Smiles.class b/java/joelib2/io/types/Smiles.class
deleted file mode 100644
index 31d2155..0000000
--- a/java/joelib2/io/types/Smiles.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/SybylMol2.class b/java/joelib2/io/types/SybylMol2.class
deleted file mode 100644
index 626d238..0000000
--- a/java/joelib2/io/types/SybylMol2.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Tinker.class b/java/joelib2/io/types/Tinker.class
deleted file mode 100644
index 03ac641..0000000
--- a/java/joelib2/io/types/Tinker.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/Undefined.class b/java/joelib2/io/types/Undefined.class
deleted file mode 100644
index 3d7df62..0000000
--- a/java/joelib2/io/types/Undefined.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/XYZ.class b/java/joelib2/io/types/XYZ.class
deleted file mode 100644
index 8c4aa24..0000000
--- a/java/joelib2/io/types/XYZ.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/ZIP.class b/java/joelib2/io/types/ZIP.class
deleted file mode 100644
index 42e2a72..0000000
--- a/java/joelib2/io/types/ZIP.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/chemrss/RSSHandler.class b/java/joelib2/io/types/chemrss/RSSHandler.class
deleted file mode 100644
index 2cfd26f..0000000
--- a/java/joelib2/io/types/chemrss/RSSHandler.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CDKConvention.class b/java/joelib2/io/types/cml/CDKConvention.class
deleted file mode 100644
index 403adfc..0000000
--- a/java/joelib2/io/types/cml/CDKConvention.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CDOAcceptedObjects.class b/java/joelib2/io/types/cml/CDOAcceptedObjects.class
deleted file mode 100644
index e8e23d7..0000000
--- a/java/joelib2/io/types/cml/CDOAcceptedObjects.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CDOInterface.class b/java/joelib2/io/types/cml/CDOInterface.class
deleted file mode 100644
index cd30c77..0000000
--- a/java/joelib2/io/types/cml/CDOInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLCoreModule.class b/java/joelib2/io/types/cml/CMLCoreModule.class
deleted file mode 100644
index 7c29f82..0000000
--- a/java/joelib2/io/types/cml/CMLCoreModule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLErrorHandler.class b/java/joelib2/io/types/cml/CMLErrorHandler.class
deleted file mode 100644
index 65e5e2a..0000000
--- a/java/joelib2/io/types/cml/CMLErrorHandler.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLHandler.class b/java/joelib2/io/types/cml/CMLHandler.class
deleted file mode 100644
index dc179b7..0000000
--- a/java/joelib2/io/types/cml/CMLHandler.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLIDCreator.class b/java/joelib2/io/types/cml/CMLIDCreator.class
deleted file mode 100644
index c4d7421..0000000
--- a/java/joelib2/io/types/cml/CMLIDCreator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLMoleculeWriter.class b/java/joelib2/io/types/cml/CMLMoleculeWriter.class
deleted file mode 100644
index 772fb97..0000000
--- a/java/joelib2/io/types/cml/CMLMoleculeWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLMoleculeWriterBase.class b/java/joelib2/io/types/cml/CMLMoleculeWriterBase.class
deleted file mode 100644
index b065968..0000000
--- a/java/joelib2/io/types/cml/CMLMoleculeWriterBase.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLPropertyWriter.class b/java/joelib2/io/types/cml/CMLPropertyWriter.class
deleted file mode 100644
index 4ce4b96..0000000
--- a/java/joelib2/io/types/cml/CMLPropertyWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLReactionModule.class b/java/joelib2/io/types/cml/CMLReactionModule.class
deleted file mode 100644
index 84c8fb4..0000000
--- a/java/joelib2/io/types/cml/CMLReactionModule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLResolver.class b/java/joelib2/io/types/cml/CMLResolver.class
deleted file mode 100644
index bd6714e..0000000
--- a/java/joelib2/io/types/cml/CMLResolver.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLSequentialSAXReader.class b/java/joelib2/io/types/cml/CMLSequentialSAXReader.class
deleted file mode 100644
index 8b1d387..0000000
--- a/java/joelib2/io/types/cml/CMLSequentialSAXReader.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLStack.class b/java/joelib2/io/types/cml/CMLStack.class
deleted file mode 100644
index 97eaed1..0000000
--- a/java/joelib2/io/types/cml/CMLStack.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLSymmetryWriter.class b/java/joelib2/io/types/cml/CMLSymmetryWriter.class
deleted file mode 100644
index 60297d4..0000000
--- a/java/joelib2/io/types/cml/CMLSymmetryWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/CMLWriterProperties.class b/java/joelib2/io/types/cml/CMLWriterProperties.class
deleted file mode 100644
index 1198763..0000000
--- a/java/joelib2/io/types/cml/CMLWriterProperties.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/ConventionInterface.class b/java/joelib2/io/types/cml/ConventionInterface.class
deleted file mode 100644
index 997260b..0000000
--- a/java/joelib2/io/types/cml/ConventionInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/ModuleInterface.class b/java/joelib2/io/types/cml/ModuleInterface.class
deleted file mode 100644
index 71c9681..0000000
--- a/java/joelib2/io/types/cml/ModuleInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/MoleculeArray.class b/java/joelib2/io/types/cml/MoleculeArray.class
deleted file mode 100644
index ebaa789..0000000
--- a/java/joelib2/io/types/cml/MoleculeArray.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/MoleculeAttributeArray.class b/java/joelib2/io/types/cml/MoleculeAttributeArray.class
deleted file mode 100644
index 7d3f8db..0000000
--- a/java/joelib2/io/types/cml/MoleculeAttributeArray.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/MoleculeFileCDO.class b/java/joelib2/io/types/cml/MoleculeFileCDO.class
deleted file mode 100644
index 7ba0a4b..0000000
--- a/java/joelib2/io/types/cml/MoleculeFileCDO.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/MoleculeHuge.class b/java/joelib2/io/types/cml/MoleculeHuge.class
deleted file mode 100644
index 4c4dc88..0000000
--- a/java/joelib2/io/types/cml/MoleculeHuge.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/MoleculeLarge.class b/java/joelib2/io/types/cml/MoleculeLarge.class
deleted file mode 100644
index 6bc2226..0000000
--- a/java/joelib2/io/types/cml/MoleculeLarge.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/ResultCMLProperties.class b/java/joelib2/io/types/cml/ResultCMLProperties.class
deleted file mode 100644
index 99a9b69..0000000
--- a/java/joelib2/io/types/cml/ResultCMLProperties.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/XMLHandler.class b/java/joelib2/io/types/cml/XMLHandler.class
deleted file mode 100644
index 02333b2..0000000
--- a/java/joelib2/io/types/cml/XMLHandler.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/XMLSpecialCharacter.class b/java/joelib2/io/types/cml/XMLSpecialCharacter.class
deleted file mode 100644
index a03039e..0000000
--- a/java/joelib2/io/types/cml/XMLSpecialCharacter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/data/cml1_0.dtd b/java/joelib2/io/types/cml/data/cml1_0.dtd
deleted file mode 100644
index 6cafefe..0000000
--- a/java/joelib2/io/types/cml/data/cml1_0.dtd
+++ /dev/null
@@ -1,429 +0,0 @@
-<!-- Appendix A - CML DTD-1999-05-15 -->
-<!-- Authors:
- P.Murray-Rust
- H.Rzepa
-This DTD is fully described in Journal of Chemical Information
- and Computer Science, Vol xxx, 1999, pp. xxx
--->
-
-<!-- =======================================================-->
-<!-- PARAMETER ENTITIES -->
-<!-- =======================================================-->
-
-<!-- ======attributes found on almost all elements ==========-->
-
-<!ENTITY % title 'title CDATA #IMPLIED'>
-<!ENTITY % id 'id CDATA #IMPLIED'>
-<!ENTITY % convention 'convention CDATA "CML"'>
-<!ENTITY % dictRef 'dictRef CDATA #IMPLIED'>
-
-<!-- ======linking information ==============================-->
-
-<!ENTITY % simpleLink 'href CDATA #REQUIRED'>
-
-<!-- ======quantifiers and constraints on some primitives ===-->
-
-<!ENTITY % count 'count CDATA "1"'>
-<!ENTITY % size 'size CDATA #IMPLIED'>
-<!ENTITY % rows 'rows CDATA #REQUIRED'>
-<!ENTITY % columns 'columns CDATA #REQUIRED'>
-
-<!-- ======constraints on some numeric data primitives ===-->
-
-<!ENTITY % min 'min CDATA #IMPLIED'>
-<!ENTITY % max 'max CDATA #IMPLIED'>
-<!ENTITY % units 'units CDATA #IMPLIED'>
-<!ENTITY % angleUnits 'units (degrees | radians) "degrees"'>
-<!ENTITY % unitsRef 'unitsRef CDATA #IMPLIED'>
-
-<!-- values which may be useful in min and max attributes -->
-<!ENTITY % integer.zero '0'>
-<!ENTITY % integer.max '2147483647'>
-<!ENTITY % integer.min '-2147483648'>
-<!ENTITY % float.zero '0.0'>
-<!ENTITY % float.max '8.98846567431158E307'>
-<!ENTITY % float.min '4.9E-324'>
-
-<!-- ======= builtin values for any element ================-->
-<!ENTITY % builtinId 'id'>
-
-<!-- ======= builtin values for atoms ======================-->
-<!ENTITY % elementType 'elementType'>
-<!ENTITY % atomId 'atomId'>
-
-<!ENTITY % x2 'x2'>
-<!ENTITY % y2 'y2'>
-<!ENTITY % x3 'x3'>
-<!ENTITY % y3 'y3'>
-<!ENTITY % z3 'z3'>
-<!ENTITY % xy2 'xy2'>
-<!ENTITY % xyz3 'xyz3'>
-<!ENTITY % xFract 'xFract'>
-<!ENTITY % yFract 'yFract'>
-<!ENTITY % zFract 'zFract'>
-<!ENTITY % xyzFract 'xyzFract'>
-<!ENTITY % occupancy 'occupancy'>
-<!ENTITY % isotope 'isotope'>
-<!ENTITY % formalCharge 'formalCharge'>
-<!ENTITY % nonHydrogenCount 'nonHydrogenCount'>
-<!ENTITY % hydrogenCount 'hydrogenCount'>
-<!ENTITY % atomParity 'atomParity'>
-
-<!ENTITY % residueType 'residueType'>
-<!ENTITY % residueId 'residueId'>
-
-<!ENTITY % atomStringBuiltin '
- %elementType; | %atomId; |
- %residueType; | %residueId;
- '
->
-<!ENTITY % atomFloatBuiltin '
- %x2; | %y2; |
- %x3; | %y3; | %z3; |
- %xFract; | %yFract; | %zFract; |
- %occupancy; | %isotope; |
- %formalCharge; | %hydrogenCount; | %nonHydrogenCount; |
- %atomParity;
- '
->
-<!ENTITY % atomIntegerBuiltin '
- %isotope; |
- %formalCharge; | %hydrogenCount; | %nonHydrogenCount; |
- %atomParity;
- '
->
-<!ENTITY % atomCoordinate2Builtin '
- %xy2;
- '
->
-<!ENTITY % atomCoordinate3Builtin '
- %xyz3; | %xyzFract;
- '
->
-<!-- ======= builtin values for bonds ======================-->
-<!ENTITY % atomRef 'atomRef'>
-<!ENTITY % builtinAtomRefs 'atomRefs'>
-<!ENTITY % length 'length'>
-<!ENTITY % order 'order'>
-<!ENTITY % stereo 'stereo'>
-<!ENTITY % atomRefs 'atomRefs CDATA #IMPLIED'>
-
-<!ENTITY % bondStringBuiltin '
- %atomRef; | %builtinAtomRefs; |
- %order; |
- %stereo;
- '
->
-<!ENTITY % bondFloatBuiltin '
- %length;
- '
->
-<!ENTITY % bondIntegerBuiltin ''
->
-<!-- ======= builtin values for crystal ====================-->
-
-<!ENTITY % acell 'acell'>
-<!ENTITY % bcell 'bcell'>
-<!ENTITY % ccell 'ccell'>
-<!ENTITY % alpha 'alpha'>
-<!ENTITY % beta 'beta'>
-<!ENTITY % gamma 'gamma'>
-<!ENTITY % z 'z'>
-<!ENTITY % spacegroup 'spacegroup'>
-
-<!ENTITY % crystalStringBuiltin '
- %spacegroup;
- '
->
-<!ENTITY % crystalFloatBuiltin '
- %acell; | %bcell; | %ccell; |
- %alpha; | %beta; | %gamma; |
- %z;
- '
->
-<!ENTITY % crystalIntegerBuiltin '
- %z;
- '
->
-<!-- =======================================================-->
-<!ENTITY % stringBuiltin '
- builtin (
- %builtinId; |
- %atomStringBuiltin; |
- %bondStringBuiltin; |
- %crystalStringBuiltin;
- ) #IMPLIED '
->
-<!ENTITY % floatBuiltin '
- builtin (
- %atomFloatBuiltin; |
- %bondFloatBuiltin; |
- %crystalFloatBuiltin;
- ) #IMPLIED '
->
-<!ENTITY % integerBuiltin '
- builtin (
- %atomIntegerBuiltin; |
- %crystalIntegerBuiltin;
- ) #IMPLIED '
->
-<!ENTITY % coordinate2Builtin '
- builtin (
- %atomCoordinate2Builtin;
- ) #IMPLIED '
->
-<!ENTITY % coordinate3Builtin '
- builtin (
- %atomCoordinate3Builtin;
- ) #IMPLIED '
->
-
-<!-- =======================================================-->
-<!-- ELEMENTS for widely used data primitives -->
-<!-- =======================================================-->
-
-<!ELEMENT string (#PCDATA)>
-<!ATTLIST string
- %title;
- %id;
- %stringBuiltin;
- %dictRef;
- %convention;
->
-<!ELEMENT link (#PCDATA)>
-<!ATTLIST link
- %title;
- %id;
- %simpleLink;
- %convention;
->
-<!ELEMENT float (#PCDATA)>
-<!ATTLIST float
- %title;
- %id;
- %floatBuiltin;
- %min;
- %max;
- %units;
- %unitsRef;
- %dictRef;
- %convention;
->
-<!ELEMENT integer (#PCDATA)>
-<!ATTLIST integer
- %title;
- %id;
- %integerBuiltin;
- %min;
- %max;
- %units;
- %unitsRef;
- %dictRef;
- %convention;
->
-<!ELEMENT stringArray (#PCDATA)>
-<!ATTLIST stringArray
- %title;
- %id;
- %stringBuiltin;
- %size;
- %min;
- %max;
- delimiter CDATA #IMPLIED
- %dictRef;
- %convention;
->
-<!ELEMENT floatArray (#PCDATA)>
-<!ATTLIST floatArray
- %title;
- %id;
- %floatBuiltin;
- %size;
- %min;
- %max;
- %units;
- %unitsRef;
- %dictRef;
- %convention;
->
-<!ELEMENT integerArray (#PCDATA)>
-<!ATTLIST integerArray
- %title;
- %id;
- %integerBuiltin;
- %size;
- %min;
- %max;
- %units;
- %unitsRef;
- %dictRef;
- %convention;
->
-<!ELEMENT floatMatrix (#PCDATA)>
-<!ATTLIST floatMatrix
- %title;
- %id;
- %rows;
- %delimiter;
- %columns;
- %min;
- %max;
- %units;
- %unitsRef;
- %dictRef;
- %convention;
->
-
-<!ELEMENT coordinate2 (#PCDATA)>
-<!ATTLIST coordinate2
- %title;
- %id;
- %coordinate2Builtin;
- %unitsRef;
- %dictRef;
- %convention;
->
-
-<!ELEMENT coordinate3 (#PCDATA)>
-<!ATTLIST coordinate3
- %title;
- %id;
- %coordinate3Builtin;
- %unitsRef;
- %dictRef;
- %convention;
->
-<!ELEMENT angle (#PCDATA)>
-<!ATTLIST angle
- %title;
- %id;
- %atomRefs;
- %angleUnits;
- %min;
- %max;
- %dictRef;
- %convention;
->
-
-<!ELEMENT torsion (#PCDATA)>
-<!ATTLIST torsion
- %title;
- %id;
- %atomRefs;
- %angleUnits;
- %min;
- %max;
- %dictRef;
- %convention;
->
-
-<!ELEMENT list ANY>
-<!ATTLIST list
- %title;
- %id;
->
-
-<!-- =======================================================-->
-<!-- ELEMENTS for chemical and crystallographic concepts -->
-<!-- =======================================================-->
-<!-- NOTE
- for elements which have element-specific values for the
- builtin attribute, those values are already listed as
- entities
--->
-<!-- =======================================================-->
-
-<!ELEMENT molecule ANY>
-<!ATTLIST molecule
- %title;
- %id;
- %count;
- %dictRef;
- %convention;
->
-
-<!-- ========================================================-->
-<!ELEMENT formula ANY>
-<!ATTLIST formula
- %title;
- %id;
- %count;
- %dictRef;
- %convention;
->
-
-<!-- ========================================================-->
-<!ELEMENT atom ANY>
-<!ATTLIST atom
- %title;
- %id;
- %count;
- %dictRef;
- %convention;
->
-
-<!-- .......................................................-->
-<!ELEMENT atomArray ANY>
-<!ATTLIST atomArray
- %title;
- %id;
- %dictRef;
- %convention;
->
-
-<!-- ========================================================-->
-<!ELEMENT bond ANY>
-<!ATTLIST bond
- %id;
- %atomRefs;
- %dictRef;
- %convention;
->
-
-<!-- ========================================================-->
-<!ELEMENT bondArray ANY>
-<!ATTLIST bondArray
- %id;
- %dictRef;
- %convention;
->
-<!-- ========================================================-->
-<!ELEMENT electron ANY>
-<!ATTLIST electron
- %id;
- %count;
- %dictRef;
- %convention;
->
-<!-- ========================================================-->
-<!ELEMENT reaction ANY>
-<!ATTLIST reaction
- %id;
- %dictRef;
- %convention;
->
-<!-- ======================================================= -->
-<!ELEMENT crystal ANY>
-<!ATTLIST crystal
- %title;
- %id;
- %dictRef;
- %convention;
->
-<!-- ======================================================= -->
-<!ELEMENT sequence ANY>
-<!ATTLIST sequence
- %title;
- %id;
- %dictRef;
- %convention;
->
-
-<!-- ======================================================= -->
-<!ELEMENT feature ANY>
-<!ATTLIST feature
- %title;
- %id;
- %dictRef;
- %convention;
->
diff --git a/java/joelib2/io/types/cml/data/cml1_0_1.dtd b/java/joelib2/io/types/cml/data/cml1_0_1.dtd
deleted file mode 100644
index 706b1ab..0000000
--- a/java/joelib2/io/types/cml/data/cml1_0_1.dtd
+++ /dev/null
@@ -1,485 +0,0 @@
-<!-- CML V1.01 DTD -->
-<!-- Amendments and errata from V1. (1999-05-15) -->
-<!-- Authors:
- P.Murray-Rust
- H.Rzepa
-This DTD is fully described in P. Murray-Rust and H. S. Rzepa, Journal of Chem
-ical Information
- and Computer Science, 1999, 39, 928.
--->
-<!-- Changes (2001-04-06):
-1. atomRefs has been added as an attribute for string,
- float, integer and their *Arrays
-2. some elements and attributes have been annotated as
- belonging to a subset "CoreCML" for simple small molecules
-3. multiple dictRef on molecule removed
-4. delimiter attribute added to floatArray, integerArray, floatMatrix
-5. generic PE's created for many attributes for ease of maintenance
- no new attributes created
-6. dictRef added to a very small number of elements - this is now
- almost universal
--->
-
-<!-- elements and attributes fall into 2 categories:
- coreCML - a subset of CML for easy implementation for small molecules
- fullCML - the full DTD (includes coreCML)
--->
-<!-- % fullCML can be overridden
-by prepending the statement:
-<!ENTITY % fullCML "IGNORE">
-at this stage (or transmitting it in from the parser controls if
-implemented) -->
-
-<!ENTITY % coreCML "INCLUDE">
-<!ENTITY % fullCML "INCLUDE">
-
-<!-- =======================================================-->
-<!-- PARAMETER ENTITIES -->
-<!-- =======================================================-->
-
-<!-- ======attributes found on almost all elements ==========-->
-
-<!ENTITY % title 'title CDATA #IMPLIED'>
-<!ENTITY % id 'id CDATA #IMPLIED'>
-<!ENTITY % convention 'convention CDATA "CML"'>
-<!ENTITY % dictRef 'dictRef CDATA #IMPLIED'>
-
-<!-- a very common combination (on most elements) -->
-<!ENTITY % tit_id_conv '%title; %id; %convention;'>
-<!ENTITY % tit_id_conv_dict '%tit_id_conv; %dictRef;'>
-
-<!-- ======linking information ==============================-->
-
-<!ENTITY % simpleLink 'href CDATA #REQUIRED'>
-
-<!-- ======quantifiers and constraints on some primitives ===-->
-
-<!ENTITY % count 'count CDATA "1"'>
-<![ %fullCML; [
-<!ENTITY % size 'size CDATA #IMPLIED'>
-<!ENTITY % rows 'rows CDATA #REQUIRED'>
-<!ENTITY % columns 'columns CDATA #REQUIRED'>
-]]>
-<!ENTITY % size ''>
-<!ENTITY % rows ''>
-<!ENTITY % columns ''>
-
-<!-- ====== delimiter in Array elements ===-->
-<!ENTITY % delimiter 'delimiter CDATA #IMPLIED'>
-
-<!-- ======constraints on some numeric data primitives ===-->
-
-<!ENTITY % units 'units CDATA #IMPLIED'>
-
-<![%fullCML;[
-<!ENTITY % min 'min CDATA #IMPLIED'>
-<!ENTITY % max 'max CDATA #IMPLIED'>
-<!ENTITY % angleUnits 'units (degrees | radians) "degrees"'>
-<!ENTITY % unitsRef 'unitsRef CDATA #IMPLIED'>
-]]>
-<!ENTITY % min ''>
-<!ENTITY % max ''>
-<!ENTITY % angleUnits ''>
-<!ENTITY % unitsRef ''>
-
-<!-- for CoreCML degrees are mandatory -->
-<!ENTITY % angleUnits 'units CDATA #FIXED "degrees"'>
-
-<!-- values which may be useful in min and max attributes -->
-<!ENTITY % integer.zero '0'>
-<!ENTITY % integer.max '2147483647'>
-<!ENTITY % integer.min '-2147483648'>
-<!ENTITY % float.zero '0.0'>
-<!ENTITY % float.max '8.98846567431158E307'>
-<!ENTITY % float.min '4.9E-324'>
-
-<!-- ======= builtin values for any element ================-->
-<!ENTITY % builtinId 'id'>
-
-<!-- ======= builtin values for atoms ======================-->
-<!ENTITY % elementType 'elementType'>
-
-<![%fullCML;[
-<!ENTITY % atomId ' | atomId '>
-]]>
-<!ENTITY % atomId ''>
-
-<!ENTITY % x2 'x2'>
-<!ENTITY % y2 'y2'>
-<!ENTITY % x3 'x3'>
-<!ENTITY % y3 'y3'>
-<!ENTITY % z3 'z3'>
-<!ENTITY % xy2 'xy2'>
-<!ENTITY % xyz3 'xyz3'>
-<!ENTITY % xFract 'xFract'>
-<!ENTITY % yFract 'yFract'>
-<!ENTITY % zFract 'zFract'>
-<!ENTITY % xyzFract 'xyzFract'>
-<!ENTITY % occupancy 'occupancy'>
-<!ENTITY % isotope 'isotope'>
-<!ENTITY % formalCharge 'formalCharge'>
-<!ENTITY % nonHydrogenCount 'nonHydrogenCount'>
-<!ENTITY % hydrogenCount 'hydrogenCount'>
-<!ENTITY % atomParity 'atomParity'>
-
-<![%fullCML;[
-<!ENTITY % residueType ' | residueType'>
-<!ENTITY % residueId ' | residueId'>
-]]>
-<!ENTITY % residueType ''>
-<!ENTITY % residueId ''>
-
-<!ENTITY % atomStringBuiltin '
- %elementType; %atomId;
- %residueType; %residueId;
- '
->
-<!ENTITY % atomFloatBuiltin '
- %x2; | %y2; |
- %x3; | %y3; | %z3; |
- %xFract; | %yFract; | %zFract; |
- %occupancy; | %isotope; |
- %formalCharge; | %hydrogenCount; | %nonHydrogenCount; |
- %atomParity;
- '
->
-<!ENTITY % atomIntegerBuiltin '
- %isotope; |
- %formalCharge; | %hydrogenCount; | %nonHydrogenCount; |
- %atomParity;
- '
->
-<!ENTITY % atomCoordinate2Builtin '
- %xy2;
- '
->
-<!ENTITY % atomCoordinate3Builtin '
- %xyz3; | %xyzFract;
- '
->
-<!-- ======= builtin values for bonds ======================-->
-<!ENTITY % atomRef 'atomRef'>
-<!ENTITY % builtinAtomRefs 'atomRefs'>
-<!ENTITY % length 'length'>
-<!ENTITY % order 'order'>
-<!ENTITY % stereo 'stereo'>
-<!ENTITY % atomRefs 'atomRefs CDATA #IMPLIED'>
-
-<!ENTITY % bondStringBuiltin '
- %atomRef; | %builtinAtomRefs; |
- %order; |
- %stereo;
- '
->
-<!ENTITY % bondFloatBuiltin '
- %length;
- '
->
-<!ENTITY % bondIntegerBuiltin ''
->
-<!-- ======= builtin values for crystal ====================-->
-
-<!ENTITY % acell 'acell'>
-<!ENTITY % bcell 'bcell'>
-<!ENTITY % ccell 'ccell'>
-<!ENTITY % alpha 'alpha'>
-<!ENTITY % beta 'beta'>
-<!ENTITY % gamma 'gamma'>
-<!ENTITY % z 'z'>
-<!ENTITY % spacegroup 'spacegroup'>
-
-<!ENTITY % crystalStringBuiltin '
- %spacegroup;
- '
->
-<!ENTITY % crystalFloatBuiltin '
- %acell; | %bcell; | %ccell; |
- %alpha; | %beta; | %gamma; |
- %z;
- '
->
-<!ENTITY % crystalIntegerBuiltin '
- %z;
- '
->
-<!-- =======================================================-->
-<!ENTITY % stringBuiltin '
- builtin (
- %builtinId; |
- %atomStringBuiltin; |
- %bondStringBuiltin; |
- %crystalStringBuiltin;
- ) #IMPLIED '
->
-<!ENTITY % floatBuiltin '
- builtin (
- %atomFloatBuiltin; |
- %bondFloatBuiltin; |
- %crystalFloatBuiltin;
- ) #IMPLIED '
->
-<!ENTITY % integerBuiltin '
- builtin (
- %atomIntegerBuiltin; |
- %crystalIntegerBuiltin;
- ) #IMPLIED '
->
-<!ENTITY % coordinate2Builtin '
- builtin (
- %atomCoordinate2Builtin;
- ) #IMPLIED '
->
-<!ENTITY % coordinate3Builtin '
- builtin (
- %atomCoordinate3Builtin;
- ) #IMPLIED '
->
-
-<!-- =======================================================-->
-<!-- ELEMENTS for widely used data primitives -->
-<!-- =======================================================-->
-
-<!-- CML-DTD V1.01 addition
- certain children of atom or bond may refer to atoms (particularly
- builtin="atomParity" and builtin="stereo"). For these
- we need the attribute 'atomRefs'
--->
-<!ENTITY % scalar.content '(#PCDATA)'>
-<!ENTITY % array.content '(#PCDATA)'>
-<!ENTITY % matrix.content '(#PCDATA)'>
-<!ENTITY % angle.content '(#PCDATA)'>
-<!ENTITY % coordinate.content '(#PCDATA)'>
-
-<!ENTITY % array.atts
- '%size;
- %delimiter;
-'>
-
-<!ELEMENT string %scalar.content;>
-<!ATTLIST string
- %tit_id_conv_dict;
- %stringBuiltin;
- %atomRefs;
->
-<!-- link is for implementing XLink - only used in fullCML -->
-<![ %fullCML; [
-<!ELEMENT link %scalar.content;>
-<!ATTLIST link
- %tit_id_conv;
- %simpleLink;
->
-]]>
-
-<!ELEMENT float %scalar.content;>
-<!ATTLIST float
- %tit_id_conv_dict;
- %floatBuiltin;
- %min;
- %max;
- %units;
- %unitsRef;
- %atomRefs;
->
-<!ELEMENT integer %scalar.content;>
-<!ATTLIST integer
- %tit_id_conv_dict;
- %integerBuiltin;
- %min;
- %max;
- %units;
- %unitsRef;
- %atomRefs;
->
-<!ELEMENT stringArray %array.content;>
-<!ATTLIST stringArray
- %tit_id_conv_dict;
- %stringBuiltin;
- %array.atts;
- %min;
- %max;
->
-<!ELEMENT floatArray %array.content;>
-<!ATTLIST floatArray
- %tit_id_conv_dict;
- %floatBuiltin;
- %array.atts;
- %units;
- %unitsRef;
- %min;
- %max;
->
-<!ELEMENT integerArray %array.content;>
-<!ATTLIST integerArray
- %tit_id_conv_dict;
- %integerBuiltin;
- %array.atts;
- %min;
- %max;
- %units;
- %unitsRef;
->
-<!ELEMENT floatMatrix %matrix.content;>
-<!ATTLIST floatMatrix
- %tit_id_conv_dict;
- %rows;
- %columns;
- %min;
- %max;
- %units;
- %unitsRef;
- %delimiter;
->
-
-<!ELEMENT coordinate2 %coordinate.content;>
-<!ATTLIST coordinate2
- %tit_id_conv_dict;
- %coordinate2Builtin;
- %unitsRef;
->
-
-<!ELEMENT coordinate3 %coordinate.content;>
-<!ATTLIST coordinate3
- %tit_id_conv_dict;
- %coordinate3Builtin;
- %unitsRef;
->
-<!ELEMENT angle %angle.content;>
-<!ATTLIST angle
- %tit_id_conv_dict;
- %atomRefs;
- %angleUnits;
- %min;
- %max;
->
-
-<!ELEMENT torsion %angle.content;>
-<!ATTLIST torsion
- %tit_id_conv_dict;
- %atomRefs;
- %angleUnits;
- %min;
- %max;
->
-
-<!ELEMENT list ANY>
-<!ATTLIST list
- %tit_id_conv_dict;
->
-
-<!-- =======================================================-->
-<!-- ELEMENTS for chemical and crystallographic concepts -->
-<!-- =======================================================-->
-<!-- NOTE
- for elements which have element-specific values for the
- builtin attribute, those values are already listed as
- entities
--->
-<!-- =======================================================-->
-<![%fullCML;[
-<!ENTITY % molecule.content 'ANY'>
-]]>
-<!ENTITY % molecule.content '(atomArray, bondArray)'>
-
-<!ELEMENT molecule %molecule.content;>
-<!ATTLIST molecule
- %tit_id_conv_dict;
- %count;
->
-
-<!-- ========================================================-->
-<!ELEMENT formula ANY>
-<!ATTLIST formula
- %tit_id_conv_dict;
- %count;
->
-
-<!-- ========================================================-->
-<![%fullCML;[
-<!ENTITY % atom.content 'ANY'>
-]]>
-<!ENTITY % atom.content '(string | float | integer)*'>
-<!ELEMENT atom %atom.content;>
-<!ATTLIST atom
- %tit_id_conv_dict;
- %count;
->
-
-<!-- .......................................................-->
-<![%fullCML;[
-<!ENTITY % atomArray.content 'ANY'>
-]]>
-<!ENTITY % atomArray.content '
- (atom+ | (stringArray | floatArray | integerArray)*)
- '
->
-<!ELEMENT atomArray %atomArray.content;>
-<!ATTLIST atomArray
- %tit_id_conv;
->
-
-<!-- ========================================================-->
-<![%fullCML;[
-<!ENTITY % bond.content 'ANY'>
-]]>
-<!ENTITY % bond.content '(string | float | integer)*'>
-<!ELEMENT bond %bond.content;>
-<!ATTLIST bond
- %tit_id_conv_dict;
- %atomRefs;
->
-
-<!-- ========================================================-->
-<![%fullCML;[
-<!ENTITY % bondArray.content 'ANY'>
-]]>
-<!ENTITY % bondArray.content '
- (bond+ | (stringArray | floatArray | integerArray)*)
- '
->
-<!ELEMENT bondArray %bondArray.content;>
-<!ATTLIST bondArray
- %tit_id_conv;
->
-<!-- ========================================================-->
-<![ %fullCML; [
-<!ELEMENT electron ANY>
-<!ATTLIST electron
- %tit_id_conv_dict;
- %count;
->
-]]>
-<!-- ========================================================-->
-<![ %fullCML; [
-<!ELEMENT reaction ANY>
-<!ATTLIST reaction
- %tit_id_conv_dict;
->
-]]>
-
-<!-- ======================================================= -->
-
-<![%fullCML;[
-<!ENTITY % crystal.content 'ANY'>
-]]>
-<!ENTITY % crystal.content '(string | float | integer)*'>
-<!ELEMENT crystal %crystal.content;>
-<!ATTLIST crystal
- %tit_id_conv_dict;
->
-
-<!-- ======================================================= -->
-<![ %fullCML; [
-<!ELEMENT sequence ANY>
-<!ATTLIST sequence
- %tit_id_conv_dict;
->
-]]>
-
-<!-- ======================================================= -->
-<![ %fullCML; [
-<!ELEMENT feature ANY>
-<!ATTLIST feature
- %tit_id_conv_dict;
->
-]]>
-
diff --git a/java/joelib2/io/types/cml/elements/ArrayCML.class b/java/joelib2/io/types/cml/elements/ArrayCML.class
deleted file mode 100644
index 3daf3ae..0000000
--- a/java/joelib2/io/types/cml/elements/ArrayCML.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/elements/ElementCML.class b/java/joelib2/io/types/cml/elements/ElementCML.class
deleted file mode 100644
index 6e298ff..0000000
--- a/java/joelib2/io/types/cml/elements/ElementCML.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/elements/Elements.class b/java/joelib2/io/types/cml/elements/Elements.class
deleted file mode 100644
index d9eb6fe..0000000
--- a/java/joelib2/io/types/cml/elements/Elements.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/elements/MatrixCML.class b/java/joelib2/io/types/cml/elements/MatrixCML.class
deleted file mode 100644
index 13cfcb2..0000000
--- a/java/joelib2/io/types/cml/elements/MatrixCML.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/io/types/cml/elements/ScalarCML.class b/java/joelib2/io/types/cml/elements/ScalarCML.class
deleted file mode 100644
index b1165a8..0000000
--- a/java/joelib2/io/types/cml/elements/ScalarCML.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/jcamp/JCAMPData.class b/java/joelib2/jcamp/JCAMPData.class
deleted file mode 100644
index f64cb39..0000000
--- a/java/joelib2/jcamp/JCAMPData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/jcamp/JCAMPDataBlock.class b/java/joelib2/jcamp/JCAMPDataBlock.class
deleted file mode 100644
index c67f963..0000000
--- a/java/joelib2/jcamp/JCAMPDataBlock.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/jcamp/JCAMPException.class b/java/joelib2/jcamp/JCAMPException.class
deleted file mode 100644
index 5972af7..0000000
--- a/java/joelib2/jcamp/JCAMPException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/jcamp/JCAMPParser.class b/java/joelib2/jcamp/JCAMPParser.class
deleted file mode 100644
index 7032464..0000000
--- a/java/joelib2/jcamp/JCAMPParser.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/jcamp/LabelData.class b/java/joelib2/jcamp/LabelData.class
deleted file mode 100644
index 2214f48..0000000
--- a/java/joelib2/jcamp/LabelData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/BasicInternalCoordinate.class b/java/joelib2/math/BasicInternalCoordinate.class
deleted file mode 100644
index a5809f7..0000000
--- a/java/joelib2/math/BasicInternalCoordinate.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/BasicMatrix3D.class b/java/joelib2/math/BasicMatrix3D.class
deleted file mode 100644
index f110dcb..0000000
--- a/java/joelib2/math/BasicMatrix3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/BasicRadAngle.class b/java/joelib2/math/BasicRadAngle.class
deleted file mode 100644
index a65f69a..0000000
--- a/java/joelib2/math/BasicRadAngle.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/BasicVector2D.class b/java/joelib2/math/BasicVector2D.class
deleted file mode 100644
index fa5f83c..0000000
--- a/java/joelib2/math/BasicVector2D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/BasicVector3D.class b/java/joelib2/math/BasicVector3D.class
deleted file mode 100644
index ebbbe53..0000000
--- a/java/joelib2/math/BasicVector3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/CoordinateTransformation.class b/java/joelib2/math/CoordinateTransformation.class
deleted file mode 100644
index eb39290..0000000
--- a/java/joelib2/math/CoordinateTransformation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/CrystalGeometryTools.class b/java/joelib2/math/CrystalGeometryTools.class
deleted file mode 100644
index 9e0fb27..0000000
--- a/java/joelib2/math/CrystalGeometryTools.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/InternalCoordinate.class b/java/joelib2/math/InternalCoordinate.class
deleted file mode 100644
index a5f7165..0000000
--- a/java/joelib2/math/InternalCoordinate.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/InternalCoordinates.class b/java/joelib2/math/InternalCoordinates.class
deleted file mode 100644
index 1cfce1d..0000000
--- a/java/joelib2/math/InternalCoordinates.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/MathHelper.class b/java/joelib2/math/MathHelper.class
deleted file mode 100644
index f76bd99..0000000
--- a/java/joelib2/math/MathHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/Matrix3D.class b/java/joelib2/math/Matrix3D.class
deleted file mode 100644
index 69bc2f2..0000000
--- a/java/joelib2/math/Matrix3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/RadAngle.class b/java/joelib2/math/RadAngle.class
deleted file mode 100644
index 84ecc41..0000000
--- a/java/joelib2/math/RadAngle.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/SquareRootLookup.class b/java/joelib2/math/SquareRootLookup.class
deleted file mode 100644
index b78846e..0000000
--- a/java/joelib2/math/SquareRootLookup.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/Vector2D.class b/java/joelib2/math/Vector2D.class
deleted file mode 100644
index aec8582..0000000
--- a/java/joelib2/math/Vector2D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/Vector3D.class b/java/joelib2/math/Vector3D.class
deleted file mode 100644
index 769e236..0000000
--- a/java/joelib2/math/Vector3D.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/distance/AtomDistanceHelper.class b/java/joelib2/math/distance/AtomDistanceHelper.class
deleted file mode 100644
index e896e24..0000000
--- a/java/joelib2/math/distance/AtomDistanceHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/similarity/BasicFeatureMetrics.class b/java/joelib2/math/similarity/BasicFeatureMetrics.class
deleted file mode 100644
index acf51b6..0000000
--- a/java/joelib2/math/similarity/BasicFeatureMetrics.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/similarity/DistanceMetric.class b/java/joelib2/math/similarity/DistanceMetric.class
deleted file mode 100644
index d01fe69..0000000
--- a/java/joelib2/math/similarity/DistanceMetric.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/similarity/DistanceMetricHelper.class b/java/joelib2/math/similarity/DistanceMetricHelper.class
deleted file mode 100644
index 287028e..0000000
--- a/java/joelib2/math/similarity/DistanceMetricHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/similarity/FeatureMetrics.class b/java/joelib2/math/similarity/FeatureMetrics.class
deleted file mode 100644
index 2f4cc23..0000000
--- a/java/joelib2/math/similarity/FeatureMetrics.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/PointGroup.class b/java/joelib2/math/symmetry/PointGroup.class
deleted file mode 100644
index 6f4e6eb..0000000
--- a/java/joelib2/math/symmetry/PointGroup.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/PointGroups.class b/java/joelib2/math/symmetry/PointGroups.class
deleted file mode 100644
index 15afa57..0000000
--- a/java/joelib2/math/symmetry/PointGroups.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/SymAtom.class b/java/joelib2/math/symmetry/SymAtom.class
deleted file mode 100644
index 4676b62..0000000
--- a/java/joelib2/math/symmetry/SymAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/SymAxesComparator.class b/java/joelib2/math/symmetry/SymAxesComparator.class
deleted file mode 100644
index 9ea1c6a..0000000
--- a/java/joelib2/math/symmetry/SymAxesComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/SymCoordinates.class b/java/joelib2/math/symmetry/SymCoordinates.class
deleted file mode 100644
index 668598a..0000000
--- a/java/joelib2/math/symmetry/SymCoordinates.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/SymStatistic.class b/java/joelib2/math/symmetry/SymStatistic.class
deleted file mode 100644
index 14a78f3..0000000
--- a/java/joelib2/math/symmetry/SymStatistic.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/Symmetry.class b/java/joelib2/math/symmetry/Symmetry.class
deleted file mode 100644
index d6f41a6..0000000
--- a/java/joelib2/math/symmetry/Symmetry.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/SymmetryElement.class b/java/joelib2/math/symmetry/SymmetryElement.class
deleted file mode 100644
index 8ed31f8..0000000
--- a/java/joelib2/math/symmetry/SymmetryElement.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/SymmetryException.class b/java/joelib2/math/symmetry/SymmetryException.class
deleted file mode 100644
index c502b62..0000000
--- a/java/joelib2/math/symmetry/SymmetryException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/math/symmetry/TransformationAtom.class b/java/joelib2/math/symmetry/TransformationAtom.class
deleted file mode 100644
index 268cf97..0000000
--- a/java/joelib2/math/symmetry/TransformationAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AbstractAtom.class b/java/joelib2/molecule/AbstractAtom.class
deleted file mode 100644
index 581cd6d..0000000
--- a/java/joelib2/molecule/AbstractAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AbstractBond.class b/java/joelib2/molecule/AbstractBond.class
deleted file mode 100644
index 47dfa5d..0000000
--- a/java/joelib2/molecule/AbstractBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AbstractConformerAtom.class b/java/joelib2/molecule/AbstractConformerAtom.class
deleted file mode 100644
index 7f2b1f6..0000000
--- a/java/joelib2/molecule/AbstractConformerAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AbstractConformerMolecule.class b/java/joelib2/molecule/AbstractConformerMolecule.class
deleted file mode 100644
index 7cfc69f..0000000
--- a/java/joelib2/molecule/AbstractConformerMolecule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AbstractMolecule.class b/java/joelib2/molecule/AbstractMolecule.class
deleted file mode 100644
index de3ae96..0000000
--- a/java/joelib2/molecule/AbstractMolecule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/Atom.class b/java/joelib2/molecule/Atom.class
deleted file mode 100644
index 363fc91..0000000
--- a/java/joelib2/molecule/Atom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AtomHelper.class b/java/joelib2/molecule/AtomHelper.class
deleted file mode 100644
index cd9b9e9..0000000
--- a/java/joelib2/molecule/AtomHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AtomTree.class b/java/joelib2/molecule/AtomTree.class
deleted file mode 100644
index 8a928ad..0000000
--- a/java/joelib2/molecule/AtomTree.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/AtomZPosComparator.class b/java/joelib2/molecule/AtomZPosComparator.class
deleted file mode 100644
index 6643233..0000000
--- a/java/joelib2/molecule/AtomZPosComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BasicBond.class b/java/joelib2/molecule/BasicBond.class
deleted file mode 100644
index 1a5bcae..0000000
--- a/java/joelib2/molecule/BasicBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BasicConformerAtom.class b/java/joelib2/molecule/BasicConformerAtom.class
deleted file mode 100644
index b10fe6e..0000000
--- a/java/joelib2/molecule/BasicConformerAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BasicConformerMolecule.class b/java/joelib2/molecule/BasicConformerMolecule.class
deleted file mode 100644
index 3c882dc..0000000
--- a/java/joelib2/molecule/BasicConformerMolecule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BasicDataHolder.class b/java/joelib2/molecule/BasicDataHolder.class
deleted file mode 100644
index 1b2fb0c..0000000
--- a/java/joelib2/molecule/BasicDataHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BasicElement.class b/java/joelib2/molecule/BasicElement.class
deleted file mode 100644
index 413e6da..0000000
--- a/java/joelib2/molecule/BasicElement.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BasicMoleculeVector.class b/java/joelib2/molecule/BasicMoleculeVector.class
deleted file mode 100644
index 24c0f9d..0000000
--- a/java/joelib2/molecule/BasicMoleculeVector.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/Bond.class b/java/joelib2/molecule/Bond.class
deleted file mode 100644
index 17cee2c..0000000
--- a/java/joelib2/molecule/Bond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BondComparator.class b/java/joelib2/molecule/BondComparator.class
deleted file mode 100644
index e6980d1..0000000
--- a/java/joelib2/molecule/BondComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/BondHelper.class b/java/joelib2/molecule/BondHelper.class
deleted file mode 100644
index 03e8713..0000000
--- a/java/joelib2/molecule/BondHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/ChiralityHelper.class b/java/joelib2/molecule/ChiralityHelper.class
deleted file mode 100644
index b1265d7..0000000
--- a/java/joelib2/molecule/ChiralityHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/ConformerAtom.class b/java/joelib2/molecule/ConformerAtom.class
deleted file mode 100644
index fd802ad..0000000
--- a/java/joelib2/molecule/ConformerAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/ConformerMolecule.class b/java/joelib2/molecule/ConformerMolecule.class
deleted file mode 100644
index b22d222..0000000
--- a/java/joelib2/molecule/ConformerMolecule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/ConnectionHelper.class b/java/joelib2/molecule/ConnectionHelper.class
deleted file mode 100644
index 0be4b45..0000000
--- a/java/joelib2/molecule/ConnectionHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/DataHolder.class b/java/joelib2/molecule/DataHolder.class
deleted file mode 100644
index be3cbf5..0000000
--- a/java/joelib2/molecule/DataHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/Edge.class b/java/joelib2/molecule/Edge.class
deleted file mode 100644
index 1c21b0a..0000000
--- a/java/joelib2/molecule/Edge.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/Graph.class b/java/joelib2/molecule/Graph.class
deleted file mode 100644
index 72d9be9..0000000
--- a/java/joelib2/molecule/Graph.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/IsomerismHelper.class b/java/joelib2/molecule/IsomerismHelper.class
deleted file mode 100644
index 6a32725..0000000
--- a/java/joelib2/molecule/IsomerismHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/KekuleHelper.class b/java/joelib2/molecule/KekuleHelper.class
deleted file mode 100644
index 89d0691..0000000
--- a/java/joelib2/molecule/KekuleHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/Molecule.class b/java/joelib2/molecule/Molecule.class
deleted file mode 100644
index fc0b88b..0000000
--- a/java/joelib2/molecule/Molecule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/MoleculeHelper.class b/java/joelib2/molecule/MoleculeHelper.class
deleted file mode 100644
index 928ef70..0000000
--- a/java/joelib2/molecule/MoleculeHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/MoleculeVector.class b/java/joelib2/molecule/MoleculeVector.class
deleted file mode 100644
index c2278d5..0000000
--- a/java/joelib2/molecule/MoleculeVector.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/Node.class b/java/joelib2/molecule/Node.class
deleted file mode 100644
index 47f6e3e..0000000
--- a/java/joelib2/molecule/Node.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/ProtonationHelper.class b/java/joelib2/molecule/ProtonationHelper.class
deleted file mode 100644
index 3bf660d..0000000
--- a/java/joelib2/molecule/ProtonationHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/charge/GasteigerMarsili.class b/java/joelib2/molecule/charge/GasteigerMarsili.class
deleted file mode 100644
index f26d988..0000000
--- a/java/joelib2/molecule/charge/GasteigerMarsili.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/charge/GasteigerMarsiliState.class b/java/joelib2/molecule/charge/GasteigerMarsiliState.class
deleted file mode 100644
index 09dd9e3..0000000
--- a/java/joelib2/molecule/charge/GasteigerMarsiliState.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/fragmentation/ContiguousFragments.class b/java/joelib2/molecule/fragmentation/ContiguousFragments.class
deleted file mode 100644
index 59bcc2d..0000000
--- a/java/joelib2/molecule/fragmentation/ContiguousFragments.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/fragmentation/Fragmentation.class b/java/joelib2/molecule/fragmentation/Fragmentation.class
deleted file mode 100644
index a89dbd9..0000000
--- a/java/joelib2/molecule/fragmentation/Fragmentation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/fragmentation/SMARTSFragmentation.class b/java/joelib2/molecule/fragmentation/SMARTSFragmentation.class
deleted file mode 100644
index 7c49653..0000000
--- a/java/joelib2/molecule/fragmentation/SMARTSFragmentation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/generation/MolGenerationHelper.class b/java/joelib2/molecule/generation/MolGenerationHelper.class
deleted file mode 100644
index 7681678..0000000
--- a/java/joelib2/molecule/generation/MolGenerationHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/AtomAtomProperties.class b/java/joelib2/molecule/types/AtomAtomProperties.class
deleted file mode 100644
index 11110c7..0000000
--- a/java/joelib2/molecule/types/AtomAtomProperties.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/AtomProperties.class b/java/joelib2/molecule/types/AtomProperties.class
deleted file mode 100644
index e840c04..0000000
--- a/java/joelib2/molecule/types/AtomProperties.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/AtomPropertyColoring.class b/java/joelib2/molecule/types/AtomPropertyColoring.class
deleted file mode 100644
index c52abe2..0000000
--- a/java/joelib2/molecule/types/AtomPropertyColoring.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/AtomPropertyHelper.class b/java/joelib2/molecule/types/AtomPropertyHelper.class
deleted file mode 100644
index 21a1a84..0000000
--- a/java/joelib2/molecule/types/AtomPropertyHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicAtomPropertyColoring.class b/java/joelib2/molecule/types/BasicAtomPropertyColoring.class
deleted file mode 100644
index e8f421f..0000000
--- a/java/joelib2/molecule/types/BasicAtomPropertyColoring.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicExternalBond.class b/java/joelib2/molecule/types/BasicExternalBond.class
deleted file mode 100644
index 814060c..0000000
--- a/java/joelib2/molecule/types/BasicExternalBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicExternalBondData.class b/java/joelib2/molecule/types/BasicExternalBondData.class
deleted file mode 100644
index 4433f55..0000000
--- a/java/joelib2/molecule/types/BasicExternalBondData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicPairData.class b/java/joelib2/molecule/types/BasicPairData.class
deleted file mode 100644
index 78fab2a..0000000
--- a/java/joelib2/molecule/types/BasicPairData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicPairDataCML.class b/java/joelib2/molecule/types/BasicPairDataCML.class
deleted file mode 100644
index ad3b011..0000000
--- a/java/joelib2/molecule/types/BasicPairDataCML.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicPose.class b/java/joelib2/molecule/types/BasicPose.class
deleted file mode 100644
index df9678e..0000000
--- a/java/joelib2/molecule/types/BasicPose.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicRGroupData.class b/java/joelib2/molecule/types/BasicRGroupData.class
deleted file mode 100644
index 8202b1c..0000000
--- a/java/joelib2/molecule/types/BasicRGroupData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicResidue.class b/java/joelib2/molecule/types/BasicResidue.class
deleted file mode 100644
index c0af2ee..0000000
--- a/java/joelib2/molecule/types/BasicResidue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BasicVirtualBond.class b/java/joelib2/molecule/types/BasicVirtualBond.class
deleted file mode 100644
index 3f84d7b..0000000
--- a/java/joelib2/molecule/types/BasicVirtualBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BondProperties.class b/java/joelib2/molecule/types/BondProperties.class
deleted file mode 100644
index 74fdc45..0000000
--- a/java/joelib2/molecule/types/BondProperties.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/BondPropertyHelper.class b/java/joelib2/molecule/types/BondPropertyHelper.class
deleted file mode 100644
index 79750cb..0000000
--- a/java/joelib2/molecule/types/BondPropertyHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/ExternalBond.class b/java/joelib2/molecule/types/ExternalBond.class
deleted file mode 100644
index 5068c02..0000000
--- a/java/joelib2/molecule/types/ExternalBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/ExternalBondData.class b/java/joelib2/molecule/types/ExternalBondData.class
deleted file mode 100644
index 959fd8a..0000000
--- a/java/joelib2/molecule/types/ExternalBondData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/PairData.class b/java/joelib2/molecule/types/PairData.class
deleted file mode 100644
index 9d9d683..0000000
--- a/java/joelib2/molecule/types/PairData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/PairDataCML.class b/java/joelib2/molecule/types/PairDataCML.class
deleted file mode 100644
index c377d6c..0000000
--- a/java/joelib2/molecule/types/PairDataCML.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/Pose.class b/java/joelib2/molecule/types/Pose.class
deleted file mode 100644
index af6f038..0000000
--- a/java/joelib2/molecule/types/Pose.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/RGroupData.class b/java/joelib2/molecule/types/RGroupData.class
deleted file mode 100644
index ee3bc9f..0000000
--- a/java/joelib2/molecule/types/RGroupData.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/Residue.class b/java/joelib2/molecule/types/Residue.class
deleted file mode 100644
index abcb698..0000000
--- a/java/joelib2/molecule/types/Residue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/molecule/types/VirtualBond.class b/java/joelib2/molecule/types/VirtualBond.class
deleted file mode 100644
index 4ab34e9..0000000
--- a/java/joelib2/molecule/types/VirtualBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/BasicProcess.class b/java/joelib2/process/BasicProcess.class
deleted file mode 100644
index c0ced78..0000000
--- a/java/joelib2/process/BasicProcess.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/MoleculeProcess.class b/java/joelib2/process/MoleculeProcess.class
deleted file mode 100644
index dd2ef87..0000000
--- a/java/joelib2/process/MoleculeProcess.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/MoleculeProcessException.class b/java/joelib2/process/MoleculeProcessException.class
deleted file mode 100644
index e1ce253..0000000
--- a/java/joelib2/process/MoleculeProcessException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/ProcessFactory.class b/java/joelib2/process/ProcessFactory.class
deleted file mode 100644
index 5834b78..0000000
--- a/java/joelib2/process/ProcessFactory.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/ProcessInfo.class b/java/joelib2/process/ProcessInfo.class
deleted file mode 100644
index 2e77d0c..0000000
--- a/java/joelib2/process/ProcessInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/ProcessPipe.class b/java/joelib2/process/ProcessPipe.class
deleted file mode 100644
index 8b4ec65..0000000
--- a/java/joelib2/process/ProcessPipe.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/ProcessPipeEntry.class b/java/joelib2/process/ProcessPipeEntry.class
deleted file mode 100644
index ec8bc95..0000000
--- a/java/joelib2/process/ProcessPipeEntry.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/ANDFilter.class b/java/joelib2/process/filter/ANDFilter.class
deleted file mode 100644
index 7239fbb..0000000
--- a/java/joelib2/process/filter/ANDFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/DescriptorFilter.class b/java/joelib2/process/filter/DescriptorFilter.class
deleted file mode 100644
index 0b52acf..0000000
--- a/java/joelib2/process/filter/DescriptorFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/Filter.class b/java/joelib2/process/filter/Filter.class
deleted file mode 100644
index 7788df4..0000000
--- a/java/joelib2/process/filter/Filter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/FilterException.class b/java/joelib2/process/filter/FilterException.class
deleted file mode 100644
index 58da02b..0000000
--- a/java/joelib2/process/filter/FilterException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/FilterFactory.class b/java/joelib2/process/filter/FilterFactory.class
deleted file mode 100644
index 8abb35b..0000000
--- a/java/joelib2/process/filter/FilterFactory.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/FilterInfo.class b/java/joelib2/process/filter/FilterInfo.class
deleted file mode 100644
index 6f8ba51..0000000
--- a/java/joelib2/process/filter/FilterInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/HasAllDataFilter.class b/java/joelib2/process/filter/HasAllDataFilter.class
deleted file mode 100644
index 9c75e61..0000000
--- a/java/joelib2/process/filter/HasAllDataFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/HasDataFilter.class b/java/joelib2/process/filter/HasDataFilter.class
deleted file mode 100644
index 3b5660b..0000000
--- a/java/joelib2/process/filter/HasDataFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/NOTFilter.class b/java/joelib2/process/filter/NOTFilter.class
deleted file mode 100644
index 5b0af53..0000000
--- a/java/joelib2/process/filter/NOTFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/NativeValueFilter.class b/java/joelib2/process/filter/NativeValueFilter.class
deleted file mode 100644
index c2ea56f..0000000
--- a/java/joelib2/process/filter/NativeValueFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/ORFilter.class b/java/joelib2/process/filter/ORFilter.class
deleted file mode 100644
index 521d8ca..0000000
--- a/java/joelib2/process/filter/ORFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/RuleOf5Filter.class b/java/joelib2/process/filter/RuleOf5Filter.class
deleted file mode 100644
index f666fd5..0000000
--- a/java/joelib2/process/filter/RuleOf5Filter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/SMARTSFilter.class b/java/joelib2/process/filter/SMARTSFilter.class
deleted file mode 100644
index f704260..0000000
--- a/java/joelib2/process/filter/SMARTSFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/filter/SelectionFilter.class b/java/joelib2/process/filter/SelectionFilter.class
deleted file mode 100644
index 94f214c..0000000
--- a/java/joelib2/process/filter/SelectionFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/AtomPropertyMatrix.class b/java/joelib2/process/types/AtomPropertyMatrix.class
deleted file mode 100644
index 3b045ee..0000000
--- a/java/joelib2/process/types/AtomPropertyMatrix.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/CreateFileName.class b/java/joelib2/process/types/CreateFileName.class
deleted file mode 100644
index 5de215b..0000000
--- a/java/joelib2/process/types/CreateFileName.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/DescriptorBinning.class b/java/joelib2/process/types/DescriptorBinning.class
deleted file mode 100644
index e1f0b4d..0000000
--- a/java/joelib2/process/types/DescriptorBinning.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/DescriptorStatistic.class b/java/joelib2/process/types/DescriptorStatistic.class
deleted file mode 100644
index a0c9771..0000000
--- a/java/joelib2/process/types/DescriptorStatistic.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/DescriptorVarianceNorm.class b/java/joelib2/process/types/DescriptorVarianceNorm.class
deleted file mode 100644
index fe3935d..0000000
--- a/java/joelib2/process/types/DescriptorVarianceNorm.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/DistanceCalculation.class b/java/joelib2/process/types/DistanceCalculation.class
deleted file mode 100644
index 91dc886..0000000
--- a/java/joelib2/process/types/DistanceCalculation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/FeatureSelectionWriter.class b/java/joelib2/process/types/FeatureSelectionWriter.class
deleted file mode 100644
index 61c87bc..0000000
--- a/java/joelib2/process/types/FeatureSelectionWriter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/MoleculeFileCreation.class b/java/joelib2/process/types/MoleculeFileCreation.class
deleted file mode 100644
index fb5cd92..0000000
--- a/java/joelib2/process/types/MoleculeFileCreation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/process/types/MoleculeFileDeletion.class b/java/joelib2/process/types/MoleculeFileDeletion.class
deleted file mode 100644
index 8630394..0000000
--- a/java/joelib2/process/types/MoleculeFileDeletion.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ring/BasicRing.class b/java/joelib2/ring/BasicRing.class
deleted file mode 100644
index 9692511..0000000
--- a/java/joelib2/ring/BasicRing.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ring/Ring.class b/java/joelib2/ring/Ring.class
deleted file mode 100644
index 16d99fa..0000000
--- a/java/joelib2/ring/Ring.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ring/RingDetector.class b/java/joelib2/ring/RingDetector.class
deleted file mode 100644
index c417e12..0000000
--- a/java/joelib2/ring/RingDetector.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ring/RingFinderSSSR.class b/java/joelib2/ring/RingFinderSSSR.class
deleted file mode 100644
index 05a87ec..0000000
--- a/java/joelib2/ring/RingFinderSSSR.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ring/RingReducer.class b/java/joelib2/ring/RingReducer.class
deleted file mode 100644
index a41d176..0000000
--- a/java/joelib2/ring/RingReducer.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ring/RingSizeComparator.class b/java/joelib2/ring/RingSizeComparator.class
deleted file mode 100644
index 0d96d7e..0000000
--- a/java/joelib2/ring/RingSizeComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/ring/Rings.class b/java/joelib2/ring/Rings.class
deleted file mode 100644
index 55f0079..0000000
--- a/java/joelib2/ring/Rings.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/rotor/BasicRotorIncrement.class b/java/joelib2/rotor/BasicRotorIncrement.class
deleted file mode 100644
index 73fce58..0000000
--- a/java/joelib2/rotor/BasicRotorIncrement.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/rotor/BasicRotorRule.class b/java/joelib2/rotor/BasicRotorRule.class
deleted file mode 100644
index 52383c8..0000000
--- a/java/joelib2/rotor/BasicRotorRule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/rotor/RotorHelper.class b/java/joelib2/rotor/RotorHelper.class
deleted file mode 100644
index 5dc8d07..0000000
--- a/java/joelib2/rotor/RotorHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/rotor/RotorIncrement.class b/java/joelib2/rotor/RotorIncrement.class
deleted file mode 100644
index 6e667a4..0000000
--- a/java/joelib2/rotor/RotorIncrement.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/rotor/RotorRule.class b/java/joelib2/rotor/RotorRule.class
deleted file mode 100644
index ce64e12..0000000
--- a/java/joelib2/rotor/RotorRule.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/BasicQueryAtomSpecification.class b/java/joelib2/smarts/BasicQueryAtomSpecification.class
deleted file mode 100644
index 78ed631..0000000
--- a/java/joelib2/smarts/BasicQueryAtomSpecification.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/BasicQueryBondSpecification.class b/java/joelib2/smarts/BasicQueryBondSpecification.class
deleted file mode 100644
index e861561..0000000
--- a/java/joelib2/smarts/BasicQueryBondSpecification.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/BasicQueryPattern.class b/java/joelib2/smarts/BasicQueryPattern.class
deleted file mode 100644
index bcdf71e..0000000
--- a/java/joelib2/smarts/BasicQueryPattern.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/BasicSMARTSPatternMatcher.class b/java/joelib2/smarts/BasicSMARTSPatternMatcher.class
deleted file mode 100644
index c9ff61d..0000000
--- a/java/joelib2/smarts/BasicSMARTSPatternMatcher.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/ParserState.class b/java/joelib2/smarts/ParserState.class
deleted file mode 100644
index 7a4a04b..0000000
--- a/java/joelib2/smarts/ParserState.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/ProgrammableAtomTyper.class b/java/joelib2/smarts/ProgrammableAtomTyper.class
deleted file mode 100644
index 9ca3809..0000000
--- a/java/joelib2/smarts/ProgrammableAtomTyper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/QueryAtomSpecification.class b/java/joelib2/smarts/QueryAtomSpecification.class
deleted file mode 100644
index b77ca16..0000000
--- a/java/joelib2/smarts/QueryAtomSpecification.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/QueryBondSpecification.class b/java/joelib2/smarts/QueryBondSpecification.class
deleted file mode 100644
index 16a33d7..0000000
--- a/java/joelib2/smarts/QueryBondSpecification.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/QueryCache.class b/java/joelib2/smarts/QueryCache.class
deleted file mode 100644
index ab7ee16..0000000
--- a/java/joelib2/smarts/QueryCache.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/QueryPattern.class b/java/joelib2/smarts/QueryPattern.class
deleted file mode 100644
index 103ff78..0000000
--- a/java/joelib2/smarts/QueryPattern.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/QueryPatternMatcher.class b/java/joelib2/smarts/QueryPatternMatcher.class
deleted file mode 100644
index 32461e4..0000000
--- a/java/joelib2/smarts/QueryPatternMatcher.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/SMARTSMatcher.class b/java/joelib2/smarts/SMARTSMatcher.class
deleted file mode 100644
index 7ee8897..0000000
--- a/java/joelib2/smarts/SMARTSMatcher.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/SMARTSParser.class b/java/joelib2/smarts/SMARTSParser.class
deleted file mode 100644
index a15cf5b..0000000
--- a/java/joelib2/smarts/SMARTSParser.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/SMARTSPatternMatcher.class b/java/joelib2/smarts/SMARTSPatternMatcher.class
deleted file mode 100644
index 4af3418..0000000
--- a/java/joelib2/smarts/SMARTSPatternMatcher.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/BasicQueryAtom.class b/java/joelib2/smarts/atomexpr/BasicQueryAtom.class
deleted file mode 100644
index 38d36ed..0000000
--- a/java/joelib2/smarts/atomexpr/BasicQueryAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/BasicQueryAtomBinary.class b/java/joelib2/smarts/atomexpr/BasicQueryAtomBinary.class
deleted file mode 100644
index 104488d..0000000
--- a/java/joelib2/smarts/atomexpr/BasicQueryAtomBinary.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/BasicQueryAtomMono.class b/java/joelib2/smarts/atomexpr/BasicQueryAtomMono.class
deleted file mode 100644
index 68b3976..0000000
--- a/java/joelib2/smarts/atomexpr/BasicQueryAtomMono.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/BasicQueryAtomPattern.class b/java/joelib2/smarts/atomexpr/BasicQueryAtomPattern.class
deleted file mode 100644
index 47c5c1a..0000000
--- a/java/joelib2/smarts/atomexpr/BasicQueryAtomPattern.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/BasicQueryAtomValue.class b/java/joelib2/smarts/atomexpr/BasicQueryAtomValue.class
deleted file mode 100644
index bd6a8fe..0000000
--- a/java/joelib2/smarts/atomexpr/BasicQueryAtomValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/QueryAtom.class b/java/joelib2/smarts/atomexpr/QueryAtom.class
deleted file mode 100644
index 9c75dd3..0000000
--- a/java/joelib2/smarts/atomexpr/QueryAtom.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/QueryAtomBinary.class b/java/joelib2/smarts/atomexpr/QueryAtomBinary.class
deleted file mode 100644
index 04fe2d0..0000000
--- a/java/joelib2/smarts/atomexpr/QueryAtomBinary.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/QueryAtomMono.class b/java/joelib2/smarts/atomexpr/QueryAtomMono.class
deleted file mode 100644
index 82f857d..0000000
--- a/java/joelib2/smarts/atomexpr/QueryAtomMono.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/QueryAtomPattern.class b/java/joelib2/smarts/atomexpr/QueryAtomPattern.class
deleted file mode 100644
index 59f2898..0000000
--- a/java/joelib2/smarts/atomexpr/QueryAtomPattern.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/atomexpr/QueryAtomValue.class b/java/joelib2/smarts/atomexpr/QueryAtomValue.class
deleted file mode 100644
index 2c7351e..0000000
--- a/java/joelib2/smarts/atomexpr/QueryAtomValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/BasicQueryBond.class b/java/joelib2/smarts/bondexpr/BasicQueryBond.class
deleted file mode 100644
index 4717e15..0000000
--- a/java/joelib2/smarts/bondexpr/BasicQueryBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/BasicQueryBondBinary.class b/java/joelib2/smarts/bondexpr/BasicQueryBondBinary.class
deleted file mode 100644
index e517662..0000000
--- a/java/joelib2/smarts/bondexpr/BasicQueryBondBinary.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/BasicQueryBondMono.class b/java/joelib2/smarts/bondexpr/BasicQueryBondMono.class
deleted file mode 100644
index f48d217..0000000
--- a/java/joelib2/smarts/bondexpr/BasicQueryBondMono.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/BasicQueryBondValue.class b/java/joelib2/smarts/bondexpr/BasicQueryBondValue.class
deleted file mode 100644
index 2ae6573..0000000
--- a/java/joelib2/smarts/bondexpr/BasicQueryBondValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/QueryBond.class b/java/joelib2/smarts/bondexpr/QueryBond.class
deleted file mode 100644
index 910c1d3..0000000
--- a/java/joelib2/smarts/bondexpr/QueryBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/QueryBondBinary.class b/java/joelib2/smarts/bondexpr/QueryBondBinary.class
deleted file mode 100644
index 04115e3..0000000
--- a/java/joelib2/smarts/bondexpr/QueryBondBinary.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/QueryBondMono.class b/java/joelib2/smarts/bondexpr/QueryBondMono.class
deleted file mode 100644
index 7880051..0000000
--- a/java/joelib2/smarts/bondexpr/QueryBondMono.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/bondexpr/QueryBondValue.class b/java/joelib2/smarts/bondexpr/QueryBondValue.class
deleted file mode 100644
index 848b2a8..0000000
--- a/java/joelib2/smarts/bondexpr/QueryBondValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/test/SMARTSEvaluation.class b/java/joelib2/smarts/test/SMARTSEvaluation.class
deleted file mode 100644
index 4776e93..0000000
--- a/java/joelib2/smarts/test/SMARTSEvaluation.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/BasicSMARTSElement.class b/java/joelib2/smarts/types/BasicSMARTSElement.class
deleted file mode 100644
index e30420e..0000000
--- a/java/joelib2/smarts/types/BasicSMARTSElement.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/BasicSMARTSPatternDoubles.class b/java/joelib2/smarts/types/BasicSMARTSPatternDoubles.class
deleted file mode 100644
index 49ab1d2..0000000
--- a/java/joelib2/smarts/types/BasicSMARTSPatternDoubles.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/BasicSMARTSPatternInt.class b/java/joelib2/smarts/types/BasicSMARTSPatternInt.class
deleted file mode 100644
index 610d709..0000000
--- a/java/joelib2/smarts/types/BasicSMARTSPatternInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/BasicSMARTSPatternIntInt.class b/java/joelib2/smarts/types/BasicSMARTSPatternIntInt.class
deleted file mode 100644
index 81492f9..0000000
--- a/java/joelib2/smarts/types/BasicSMARTSPatternIntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/BasicSMARTSPatternString.class b/java/joelib2/smarts/types/BasicSMARTSPatternString.class
deleted file mode 100644
index 060f7ef..0000000
--- a/java/joelib2/smarts/types/BasicSMARTSPatternString.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/BasicSMARTSValue.class b/java/joelib2/smarts/types/BasicSMARTSValue.class
deleted file mode 100644
index 56d9267..0000000
--- a/java/joelib2/smarts/types/BasicSMARTSValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/SMARTSElement.class b/java/joelib2/smarts/types/SMARTSElement.class
deleted file mode 100644
index 041d83f..0000000
--- a/java/joelib2/smarts/types/SMARTSElement.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/SMARTSPatternDoubles.class b/java/joelib2/smarts/types/SMARTSPatternDoubles.class
deleted file mode 100644
index 122a1a1..0000000
--- a/java/joelib2/smarts/types/SMARTSPatternDoubles.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/SMARTSPatternInt.class b/java/joelib2/smarts/types/SMARTSPatternInt.class
deleted file mode 100644
index b91dcdb..0000000
--- a/java/joelib2/smarts/types/SMARTSPatternInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/SMARTSPatternIntInt.class b/java/joelib2/smarts/types/SMARTSPatternIntInt.class
deleted file mode 100644
index 2c8192b..0000000
--- a/java/joelib2/smarts/types/SMARTSPatternIntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/SMARTSPatternString.class b/java/joelib2/smarts/types/SMARTSPatternString.class
deleted file mode 100644
index cf08471..0000000
--- a/java/joelib2/smarts/types/SMARTSPatternString.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smarts/types/SMARTSValue.class b/java/joelib2/smarts/types/SMARTSValue.class
deleted file mode 100644
index d49fa3b..0000000
--- a/java/joelib2/smarts/types/SMARTSValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smiles/SMILESClosureBond.class b/java/joelib2/smiles/SMILESClosureBond.class
deleted file mode 100644
index db319f7..0000000
--- a/java/joelib2/smiles/SMILESClosureBond.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smiles/SMILESGenerator.class b/java/joelib2/smiles/SMILESGenerator.class
deleted file mode 100644
index 147023a..0000000
--- a/java/joelib2/smiles/SMILESGenerator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smiles/SMILESNode.class b/java/joelib2/smiles/SMILESNode.class
deleted file mode 100644
index af69b57..0000000
--- a/java/joelib2/smiles/SMILESNode.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/smiles/SMILESParser.class b/java/joelib2/smiles/SMILESParser.class
deleted file mode 100644
index 6895ee0..0000000
--- a/java/joelib2/smiles/SMILESParser.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/ArraySizeComparator.class b/java/joelib2/sort/ArraySizeComparator.class
deleted file mode 100644
index 4b54324..0000000
--- a/java/joelib2/sort/ArraySizeComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/DoubleArraySorter.class b/java/joelib2/sort/DoubleArraySorter.class
deleted file mode 100644
index 4a102b4..0000000
--- a/java/joelib2/sort/DoubleArraySorter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/InsertSort.class b/java/joelib2/sort/InsertSort.class
deleted file mode 100644
index 8f32a34..0000000
--- a/java/joelib2/sort/InsertSort.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/IntArraySorter.class b/java/joelib2/sort/IntArraySorter.class
deleted file mode 100644
index a1dbbd3..0000000
--- a/java/joelib2/sort/IntArraySorter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/LongArraySorter.class b/java/joelib2/sort/LongArraySorter.class
deleted file mode 100644
index aad3e8f..0000000
--- a/java/joelib2/sort/LongArraySorter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/QuickInsertSort.class b/java/joelib2/sort/QuickInsertSort.class
deleted file mode 100644
index ee964fb..0000000
--- a/java/joelib2/sort/QuickInsertSort.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/RotorComparator.class b/java/joelib2/sort/RotorComparator.class
deleted file mode 100644
index 0e9a8e0..0000000
--- a/java/joelib2/sort/RotorComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/Sorter.class b/java/joelib2/sort/Sorter.class
deleted file mode 100644
index 977a4ed..0000000
--- a/java/joelib2/sort/Sorter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/VectorSizeComparator.class b/java/joelib2/sort/VectorSizeComparator.class
deleted file mode 100644
index add6537..0000000
--- a/java/joelib2/sort/VectorSizeComparator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/XYDoubleArray.class b/java/joelib2/sort/XYDoubleArray.class
deleted file mode 100644
index b32140b..0000000
--- a/java/joelib2/sort/XYDoubleArray.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/XYDoubleArraySorter.class b/java/joelib2/sort/XYDoubleArraySorter.class
deleted file mode 100644
index 4f717bc..0000000
--- a/java/joelib2/sort/XYDoubleArraySorter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/XYIntArray.class b/java/joelib2/sort/XYIntArray.class
deleted file mode 100644
index deb9a50..0000000
--- a/java/joelib2/sort/XYIntArray.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/sort/XYIntArraySorter.class b/java/joelib2/sort/XYIntArraySorter.class
deleted file mode 100644
index d6230e9..0000000
--- a/java/joelib2/sort/XYIntArraySorter.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/ArrayHelper.class b/java/joelib2/util/ArrayHelper.class
deleted file mode 100644
index 44a1dc3..0000000
--- a/java/joelib2/util/ArrayHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BasicArrayHelper.class b/java/joelib2/util/BasicArrayHelper.class
deleted file mode 100644
index 8e5744e..0000000
--- a/java/joelib2/util/BasicArrayHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BasicBitVector.class b/java/joelib2/util/BasicBitVector.class
deleted file mode 100644
index 4558740..0000000
--- a/java/joelib2/util/BasicBitVector.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BasicLineArrayHelper.class b/java/joelib2/util/BasicLineArrayHelper.class
deleted file mode 100644
index b63a87e..0000000
--- a/java/joelib2/util/BasicLineArrayHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BasicLineMatrixHelper.class b/java/joelib2/util/BasicLineMatrixHelper.class
deleted file mode 100644
index 416d530..0000000
--- a/java/joelib2/util/BasicLineMatrixHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BasicMatrixHelper.class b/java/joelib2/util/BasicMatrixHelper.class
deleted file mode 100644
index 427863b..0000000
--- a/java/joelib2/util/BasicMatrixHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BasicMoleculeCacheHolder.class b/java/joelib2/util/BasicMoleculeCacheHolder.class
deleted file mode 100644
index ef07d60..0000000
--- a/java/joelib2/util/BasicMoleculeCacheHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BasicProperty.class b/java/joelib2/util/BasicProperty.class
deleted file mode 100644
index 8af32bd..0000000
--- a/java/joelib2/util/BasicProperty.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BitSetInterface.class b/java/joelib2/util/BitSetInterface.class
deleted file mode 100644
index e3dccea..0000000
--- a/java/joelib2/util/BitSetInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/BitVector.class b/java/joelib2/util/BitVector.class
deleted file mode 100644
index 623f51a..0000000
--- a/java/joelib2/util/BitVector.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/HelperMethods.class b/java/joelib2/util/HelperMethods.class
deleted file mode 100644
index 0a089c6..0000000
--- a/java/joelib2/util/HelperMethods.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/LineArrayHelper.class b/java/joelib2/util/LineArrayHelper.class
deleted file mode 100644
index 6e07b79..0000000
--- a/java/joelib2/util/LineArrayHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/LineMatrixHelper.class b/java/joelib2/util/LineMatrixHelper.class
deleted file mode 100644
index 0ccd631..0000000
--- a/java/joelib2/util/LineMatrixHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/MatrixHelper.class b/java/joelib2/util/MatrixHelper.class
deleted file mode 100644
index 37e7dea..0000000
--- a/java/joelib2/util/MatrixHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/MoleculeCacheHolder.class b/java/joelib2/util/MoleculeCacheHolder.class
deleted file mode 100644
index e1683e7..0000000
--- a/java/joelib2/util/MoleculeCacheHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/Property.class b/java/joelib2/util/Property.class
deleted file mode 100644
index fe4ad8a..0000000
--- a/java/joelib2/util/Property.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/PropertyAcceptor.class b/java/joelib2/util/PropertyAcceptor.class
deleted file mode 100644
index e3a45ed..0000000
--- a/java/joelib2/util/PropertyAcceptor.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/PropertyException.class b/java/joelib2/util/PropertyException.class
deleted file mode 100644
index 528f937..0000000
--- a/java/joelib2/util/PropertyException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/PropertyHelper.class b/java/joelib2/util/PropertyHelper.class
deleted file mode 100644
index 362554d..0000000
--- a/java/joelib2/util/PropertyHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/RandomNumber.class b/java/joelib2/util/RandomNumber.class
deleted file mode 100644
index 2c92365..0000000
--- a/java/joelib2/util/RandomNumber.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/database/AbstractDatabase.class b/java/joelib2/util/database/AbstractDatabase.class
deleted file mode 100644
index 0e1632b..0000000
--- a/java/joelib2/util/database/AbstractDatabase.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/database/BasicJOELibDatabase.class b/java/joelib2/util/database/BasicJOELibDatabase.class
deleted file mode 100644
index adbb382..0000000
--- a/java/joelib2/util/database/BasicJOELibDatabase.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/database/DatabaseInterface.class b/java/joelib2/util/database/DatabaseInterface.class
deleted file mode 100644
index 075e2e7..0000000
--- a/java/joelib2/util/database/DatabaseInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/database/SimpleJOELibDatabase.class b/java/joelib2/util/database/SimpleJOELibDatabase.class
deleted file mode 100644
index 1955623..0000000
--- a/java/joelib2/util/database/SimpleJOELibDatabase.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/ghemical/GhemicalException.class b/java/joelib2/util/ghemical/GhemicalException.class
deleted file mode 100644
index d2bdc0e..0000000
--- a/java/joelib2/util/ghemical/GhemicalException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/ghemical/GhemicalInterface.class b/java/joelib2/util/ghemical/GhemicalInterface.class
deleted file mode 100644
index 09b0beb..0000000
--- a/java/joelib2/util/ghemical/GhemicalInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/ghemical/TestInterface.class b/java/joelib2/util/ghemical/TestInterface.class
deleted file mode 100644
index 7ff0b73..0000000
--- a/java/joelib2/util/ghemical/TestInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/AtomIterator.class b/java/joelib2/util/iterator/AtomIterator.class
deleted file mode 100644
index 1ca16d2..0000000
--- a/java/joelib2/util/iterator/AtomIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicAtomIterator.class b/java/joelib2/util/iterator/BasicAtomIterator.class
deleted file mode 100644
index 37103cc..0000000
--- a/java/joelib2/util/iterator/BasicAtomIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicBondIterator.class b/java/joelib2/util/iterator/BasicBondIterator.class
deleted file mode 100644
index 8ee64c8..0000000
--- a/java/joelib2/util/iterator/BasicBondIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicConformerIterator.class b/java/joelib2/util/iterator/BasicConformerIterator.class
deleted file mode 100644
index f991a0b..0000000
--- a/java/joelib2/util/iterator/BasicConformerIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicEdgeIterator.class b/java/joelib2/util/iterator/BasicEdgeIterator.class
deleted file mode 100644
index 0ae9ade..0000000
--- a/java/joelib2/util/iterator/BasicEdgeIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicListIterator.class b/java/joelib2/util/iterator/BasicListIterator.class
deleted file mode 100644
index e507e10..0000000
--- a/java/joelib2/util/iterator/BasicListIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicNativeValueIterator.class b/java/joelib2/util/iterator/BasicNativeValueIterator.class
deleted file mode 100644
index 157a9d7..0000000
--- a/java/joelib2/util/iterator/BasicNativeValueIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicNbrAtomIterator.class b/java/joelib2/util/iterator/BasicNbrAtomIterator.class
deleted file mode 100644
index 2c07a32..0000000
--- a/java/joelib2/util/iterator/BasicNbrAtomIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicNbrNodeIterator.class b/java/joelib2/util/iterator/BasicNbrNodeIterator.class
deleted file mode 100644
index d005dd0..0000000
--- a/java/joelib2/util/iterator/BasicNbrNodeIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicPairDataIterator.class b/java/joelib2/util/iterator/BasicPairDataIterator.class
deleted file mode 100644
index a46dff1..0000000
--- a/java/joelib2/util/iterator/BasicPairDataIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicResidueIterator.class b/java/joelib2/util/iterator/BasicResidueIterator.class
deleted file mode 100644
index 7d48495..0000000
--- a/java/joelib2/util/iterator/BasicResidueIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicRingIterator.class b/java/joelib2/util/iterator/BasicRingIterator.class
deleted file mode 100644
index dafb1ad..0000000
--- a/java/joelib2/util/iterator/BasicRingIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicRotamerIterator.class b/java/joelib2/util/iterator/BasicRotamerIterator.class
deleted file mode 100644
index 2eadc9e..0000000
--- a/java/joelib2/util/iterator/BasicRotamerIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BasicRotorIterator.class b/java/joelib2/util/iterator/BasicRotorIterator.class
deleted file mode 100644
index b46ad36..0000000
--- a/java/joelib2/util/iterator/BasicRotorIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/BondIterator.class b/java/joelib2/util/iterator/BondIterator.class
deleted file mode 100644
index d50a632..0000000
--- a/java/joelib2/util/iterator/BondIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/ConformerIterator.class b/java/joelib2/util/iterator/ConformerIterator.class
deleted file mode 100644
index 53165ec..0000000
--- a/java/joelib2/util/iterator/ConformerIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/EdgeIterator.class b/java/joelib2/util/iterator/EdgeIterator.class
deleted file mode 100644
index 2ac7112..0000000
--- a/java/joelib2/util/iterator/EdgeIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/IteratorException.class b/java/joelib2/util/iterator/IteratorException.class
deleted file mode 100644
index 2a101d9..0000000
--- a/java/joelib2/util/iterator/IteratorException.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/ListIterator.class b/java/joelib2/util/iterator/ListIterator.class
deleted file mode 100644
index 78f9e54..0000000
--- a/java/joelib2/util/iterator/ListIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/NativeValueIterator.class b/java/joelib2/util/iterator/NativeValueIterator.class
deleted file mode 100644
index 95100e1..0000000
--- a/java/joelib2/util/iterator/NativeValueIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/NbrAtomIterator.class b/java/joelib2/util/iterator/NbrAtomIterator.class
deleted file mode 100644
index 07ed0c7..0000000
--- a/java/joelib2/util/iterator/NbrAtomIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/NbrNodeIterator.class b/java/joelib2/util/iterator/NbrNodeIterator.class
deleted file mode 100644
index 275b100..0000000
--- a/java/joelib2/util/iterator/NbrNodeIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/PairDataIterator.class b/java/joelib2/util/iterator/PairDataIterator.class
deleted file mode 100644
index c1c9ee5..0000000
--- a/java/joelib2/util/iterator/PairDataIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/ResidueIterator.class b/java/joelib2/util/iterator/ResidueIterator.class
deleted file mode 100644
index d17106d..0000000
--- a/java/joelib2/util/iterator/ResidueIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/RingIterator.class b/java/joelib2/util/iterator/RingIterator.class
deleted file mode 100644
index 5501303..0000000
--- a/java/joelib2/util/iterator/RingIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/RotamerIterator.class b/java/joelib2/util/iterator/RotamerIterator.class
deleted file mode 100644
index a3e04ca..0000000
--- a/java/joelib2/util/iterator/RotamerIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/iterator/RotorIterator.class b/java/joelib2/util/iterator/RotorIterator.class
deleted file mode 100644
index 30923d7..0000000
--- a/java/joelib2/util/iterator/RotorIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomArray.class b/java/joelib2/util/types/AtomArray.class
deleted file mode 100644
index 1186af3..0000000
--- a/java/joelib2/util/types/AtomArray.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomArrayInt.class b/java/joelib2/util/types/AtomArrayInt.class
deleted file mode 100644
index 240618d..0000000
--- a/java/joelib2/util/types/AtomArrayInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomBoolean.class b/java/joelib2/util/types/AtomBoolean.class
deleted file mode 100644
index 21350de..0000000
--- a/java/joelib2/util/types/AtomBoolean.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomDouble.class b/java/joelib2/util/types/AtomDouble.class
deleted file mode 100644
index a60b45d..0000000
--- a/java/joelib2/util/types/AtomDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomHCount.class b/java/joelib2/util/types/AtomHCount.class
deleted file mode 100644
index 769ea0d..0000000
--- a/java/joelib2/util/types/AtomHCount.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomInt.class b/java/joelib2/util/types/AtomInt.class
deleted file mode 100644
index 56b3d69..0000000
--- a/java/joelib2/util/types/AtomInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomIntInt.class b/java/joelib2/util/types/AtomIntInt.class
deleted file mode 100644
index 739e8ea..0000000
--- a/java/joelib2/util/types/AtomIntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomString.class b/java/joelib2/util/types/AtomString.class
deleted file mode 100644
index 389a642..0000000
--- a/java/joelib2/util/types/AtomString.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/AtomWrapper.class b/java/joelib2/util/types/AtomWrapper.class
deleted file mode 100644
index 08518b5..0000000
--- a/java/joelib2/util/types/AtomWrapper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicAtomArrayInt.class b/java/joelib2/util/types/BasicAtomArrayInt.class
deleted file mode 100644
index b20596c..0000000
--- a/java/joelib2/util/types/BasicAtomArrayInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicAtomBoolean.class b/java/joelib2/util/types/BasicAtomBoolean.class
deleted file mode 100644
index cc2c181..0000000
--- a/java/joelib2/util/types/BasicAtomBoolean.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicAtomDouble.class b/java/joelib2/util/types/BasicAtomDouble.class
deleted file mode 100644
index 42b2142..0000000
--- a/java/joelib2/util/types/BasicAtomDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicAtomInt.class b/java/joelib2/util/types/BasicAtomInt.class
deleted file mode 100644
index cfd0ada..0000000
--- a/java/joelib2/util/types/BasicAtomInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicAtomIntInt.class b/java/joelib2/util/types/BasicAtomIntInt.class
deleted file mode 100644
index b8d886d..0000000
--- a/java/joelib2/util/types/BasicAtomIntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicAtomWrapper.class b/java/joelib2/util/types/BasicAtomWrapper.class
deleted file mode 100644
index 8985d32..0000000
--- a/java/joelib2/util/types/BasicAtomWrapper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicBondInt.class b/java/joelib2/util/types/BasicBondInt.class
deleted file mode 100644
index 349994b..0000000
--- a/java/joelib2/util/types/BasicBondInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicBondWrapper.class b/java/joelib2/util/types/BasicBondWrapper.class
deleted file mode 100644
index 3cdf628..0000000
--- a/java/joelib2/util/types/BasicBondWrapper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicDouble.class b/java/joelib2/util/types/BasicDouble.class
deleted file mode 100644
index 7387c51..0000000
--- a/java/joelib2/util/types/BasicDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicDoubleInt.class b/java/joelib2/util/types/BasicDoubleInt.class
deleted file mode 100644
index 97dc8ef..0000000
--- a/java/joelib2/util/types/BasicDoubleInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicFactoryInfo.class b/java/joelib2/util/types/BasicFactoryInfo.class
deleted file mode 100644
index e49b92e..0000000
--- a/java/joelib2/util/types/BasicFactoryInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicInt.class b/java/joelib2/util/types/BasicInt.class
deleted file mode 100644
index 13c593f..0000000
--- a/java/joelib2/util/types/BasicInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicIntInt.class b/java/joelib2/util/types/BasicIntInt.class
deleted file mode 100644
index 20efb95..0000000
--- a/java/joelib2/util/types/BasicIntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicIntIntInt.class b/java/joelib2/util/types/BasicIntIntInt.class
deleted file mode 100644
index fe7e57f..0000000
--- a/java/joelib2/util/types/BasicIntIntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicStackType.class b/java/joelib2/util/types/BasicStackType.class
deleted file mode 100644
index cb25fb3..0000000
--- a/java/joelib2/util/types/BasicStackType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicStringInt.class b/java/joelib2/util/types/BasicStringInt.class
deleted file mode 100644
index 2ed37cc..0000000
--- a/java/joelib2/util/types/BasicStringInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicStringObject.class b/java/joelib2/util/types/BasicStringObject.class
deleted file mode 100644
index 45a60f0..0000000
--- a/java/joelib2/util/types/BasicStringObject.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicStringPattern.class b/java/joelib2/util/types/BasicStringPattern.class
deleted file mode 100644
index 1fc3129..0000000
--- a/java/joelib2/util/types/BasicStringPattern.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BasicStringString.class b/java/joelib2/util/types/BasicStringString.class
deleted file mode 100644
index 3e1b5f0..0000000
--- a/java/joelib2/util/types/BasicStringString.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BondBoolean.class b/java/joelib2/util/types/BondBoolean.class
deleted file mode 100644
index 2ea9a7b..0000000
--- a/java/joelib2/util/types/BondBoolean.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BondDouble.class b/java/joelib2/util/types/BondDouble.class
deleted file mode 100644
index 55a50d5..0000000
--- a/java/joelib2/util/types/BondDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BondInt.class b/java/joelib2/util/types/BondInt.class
deleted file mode 100644
index eebc8ac..0000000
--- a/java/joelib2/util/types/BondInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BondString.class b/java/joelib2/util/types/BondString.class
deleted file mode 100644
index c7f17d5..0000000
--- a/java/joelib2/util/types/BondString.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BondWrapper.class b/java/joelib2/util/types/BondWrapper.class
deleted file mode 100644
index c1b0f64..0000000
--- a/java/joelib2/util/types/BondWrapper.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/BooleanValue.class b/java/joelib2/util/types/BooleanValue.class
deleted file mode 100644
index ab783ab..0000000
--- a/java/joelib2/util/types/BooleanValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/DoubleDouble.class b/java/joelib2/util/types/DoubleDouble.class
deleted file mode 100644
index 96c189b..0000000
--- a/java/joelib2/util/types/DoubleDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/DoubleInt.class b/java/joelib2/util/types/DoubleInt.class
deleted file mode 100644
index d805195..0000000
--- a/java/joelib2/util/types/DoubleInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/DoubleType.class b/java/joelib2/util/types/DoubleType.class
deleted file mode 100644
index 0db8adf..0000000
--- a/java/joelib2/util/types/DoubleType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/DoubleValue.class b/java/joelib2/util/types/DoubleValue.class
deleted file mode 100644
index f286784..0000000
--- a/java/joelib2/util/types/DoubleValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/FactoryInfo.class b/java/joelib2/util/types/FactoryInfo.class
deleted file mode 100644
index 934cc01..0000000
--- a/java/joelib2/util/types/FactoryInfo.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/IntInt.class b/java/joelib2/util/types/IntInt.class
deleted file mode 100644
index 5eab8fe..0000000
--- a/java/joelib2/util/types/IntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/IntIntInt.class b/java/joelib2/util/types/IntIntInt.class
deleted file mode 100644
index 195fa2d..0000000
--- a/java/joelib2/util/types/IntIntInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/IntValue.class b/java/joelib2/util/types/IntValue.class
deleted file mode 100644
index 4a4ad00..0000000
--- a/java/joelib2/util/types/IntValue.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/StackType.class b/java/joelib2/util/types/StackType.class
deleted file mode 100644
index 85b91e2..0000000
--- a/java/joelib2/util/types/StackType.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/StringDouble.class b/java/joelib2/util/types/StringDouble.class
deleted file mode 100644
index 268cbc6..0000000
--- a/java/joelib2/util/types/StringDouble.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/StringInt.class b/java/joelib2/util/types/StringInt.class
deleted file mode 100644
index ab05f66..0000000
--- a/java/joelib2/util/types/StringInt.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/StringObject.class b/java/joelib2/util/types/StringObject.class
deleted file mode 100644
index 056aefe..0000000
--- a/java/joelib2/util/types/StringObject.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/StringPattern.class b/java/joelib2/util/types/StringPattern.class
deleted file mode 100644
index 953b5b9..0000000
--- a/java/joelib2/util/types/StringPattern.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/StringString.class b/java/joelib2/util/types/StringString.class
deleted file mode 100644
index 18e2b88..0000000
--- a/java/joelib2/util/types/StringString.class
+++ /dev/null
Binary files differ
diff --git a/java/joelib2/util/types/StringValue.class b/java/joelib2/util/types/StringValue.class
deleted file mode 100644
index e0e1396..0000000
--- a/java/joelib2/util/types/StringValue.class
+++ /dev/null
Binary files differ
diff --git a/java/jtt/docbook/DocBookArticles.class b/java/jtt/docbook/DocBookArticles.class
deleted file mode 100644
index c96f822..0000000
--- a/java/jtt/docbook/DocBookArticles.class
+++ /dev/null
Binary files differ
diff --git a/java/jtt/docbook/DocBookEquations.class b/java/jtt/docbook/DocBookEquations.class
deleted file mode 100644
index 7d29af8..0000000
--- a/java/jtt/docbook/DocBookEquations.class
+++ /dev/null
Binary files differ
diff --git a/java/jtt/docbook/DocBookMolecules.class b/java/jtt/docbook/DocBookMolecules.class
deleted file mode 100644
index 3d796d4..0000000
--- a/java/jtt/docbook/DocBookMolecules.class
+++ /dev/null
Binary files differ
diff --git a/java/jtt/docbook/Jade.class b/java/jtt/docbook/Jade.class
deleted file mode 100644
index 3a47481..0000000
--- a/java/jtt/docbook/Jade.class
+++ /dev/null
Binary files differ
diff --git a/java/jtt/latex/bibtex/Bibitem.class b/java/jtt/latex/bibtex/Bibitem.class
deleted file mode 100644
index 6bed478..0000000
--- a/java/jtt/latex/bibtex/Bibitem.class
+++ /dev/null
Binary files differ
diff --git a/java/jtt/latex/bibtex/BibitemHolder.class b/java/jtt/latex/bibtex/BibitemHolder.class
deleted file mode 100644
index cd87a59..0000000
--- a/java/jtt/latex/bibtex/BibitemHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/jtt/util/Executable.class b/java/jtt/util/Executable.class
deleted file mode 100644
index 54da38a..0000000
--- a/java/jtt/util/Executable.class
+++ /dev/null
Binary files differ
diff --git a/java/junit-3.8.1.jar b/java/junit-3.8.1.jar
deleted file mode 100644
index 674d71e..0000000
--- a/java/junit-3.8.1.jar
+++ /dev/null
Binary files differ
diff --git a/java/linux/title2data b/java/linux/title2data
deleted file mode 100644
index bbb93f5..0000000
--- a/java/linux/title2data
+++ /dev/null
Binary files differ
diff --git a/java/linux/title2data.cpp b/java/linux/title2data.cpp
deleted file mode 100644
index 6382f2a..0000000
--- a/java/linux/title2data.cpp
+++ /dev/null
@@ -1,79 +0,0 @@
-///////////////////////////////////////////////////////////////////////////////
-// Filename: $RCSfile: title2data.cpp,v $
-// Purpose: Externl program example.
-// Language: Java
-// Compiler: GCC
-// Authors: Joerg K. Wegner
-// Version: $Revision: 1.1.1.1 $
-// $Date: 2004/12/06 15:32:05 $
-// $Author: wegner $
-//
-// Copyright (c) Dept. Computer Architecture, University of Tuebingen, Germany
-//
-// This program is free software; you can redistribute it and/or modify
-// it under the terms of the GNU General Public License as published by
-// the Free Software Foundation version 2 of the License.
-//
-// This program is distributed in the hope that it will be useful,
-// but WITHOUT ANY WARRANTY; without even the implied warranty of
-// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-// GNU General Public License for more details.
-///////////////////////////////////////////////////////////////////////////////
-
-#include <iostream>
-#include <fstream>
-#include <stdio.h>
-
-using namespace std;
-
-int main(int argc,char **argv)
-{
- char *buffer = new char[10000];
- char *title = new char[1000];
- int i,n;
- char ch;
- int line=1;
- int end;
- char *attribute = "MOL_TITLE";
-
- if(argc>1)attribute=argv[1];
- for(;;)
- {
- end=0;
- for( i = 0; ((ch = getchar()) != EOF) && (ch != '\n'); i++ )
- {
- buffer[i] = (char)ch;
- if(i<4)
- {
- end|=(end<<1);
- if(ch=='$')end|=1;
- }
- }
-
- if(end!=15)
- {
- buffer[i] = '\0';
- //printf( "line %i:%s\n",line, buffer );
- printf( "%s\n", buffer );
- }
- if(line==1)
- {
- for( n = 0; n<=i; n++ )
- {
- title[n]=buffer[n];
- }
- }
-
- if(ch==EOF || end==15)
- {
- break;
- }
-
- line++;
- }
-
- //write simple data entry
- printf( "> <%s>\n",attribute);
- printf( "%s\n", title );
- printf( "\n$$$$" );
-}
diff --git a/java/log4j.jar b/java/log4j.jar
deleted file mode 100644
index be4a917..0000000
--- a/java/log4j.jar
+++ /dev/null
Binary files differ
diff --git a/java/log4j.properties b/java/log4j.properties
deleted file mode 100644
index 96ea876..0000000
--- a/java/log4j.properties
+++ /dev/null
@@ -1,104 +0,0 @@
-##############################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-##############################################################################
-##############################################################################
-# Set root defaults and appenders
-##############################################################################
-log4j.rootCategory=INFO, A1
-
-##############################################################################
-# Configure verbosity of specific packages/classes
-##############################################################################
-log4j.category.joelib=INFO
-
-log4j.category.joelib=INFO
-log4j.category.joelib2.algo.contribution.GCPredictor=ERROR
-log4j.category.joelib2.data.BasicAromaticityTyper=INFO
-log4j.category.joelib2.data.BasicTransformationRulesHolder=INFO
-log4j.category.joelib2.data.BasicAtomTyper=INFO
-log4j.category.joelib2.feature.data.MoleculesDescriptorMatrix=ERROR
-log4j.category.joelib2.feature.ResultFactory=INFO
-log4j.category.joelib2.feature.SMARTSCounter=ERROR
-log4j.category.joelib2.feature.result.DynamicArrayResult=INFO
-log4j.category.joelib2.feature.types.bondlabel.BondKekuleType=ERROR
-log4j.category.joelib2.feature.types.Autocorrelation=ERROR
-log4j.category.joelib2.feature.types.ElectrotopologicalState=INFO
-log4j.category.joelib2.feature.types.IntrinsicState=INFO
-log4j.category.joelib2.feature.types.GeometricalDiameter=ERROR
-log4j.category.joelib2.feature.types.GeometricalRadius=ERROR
-log4j.category.joelib2.feature.types.SSKey3DS=ERROR
-log4j.category.joelib2.feature.types.TopologicalDiameter=ERROR
-log4j.category.joelib2.feature.types.TopologicalRadius=ERROR
-log4j.category.joelib2.io.JOEFileFormat=INFO
-log4j.category.joelib2.io.types.ChemicalMarkupLanguage=INFO
-log4j.category.joelib2.io.types.ClearTextFormat=INFO
-log4j.category.joelib2.io.types.cml.CMLCoreModule=INFO
-log4j.category.joelib2.io.types.cml.MoleculeFileCDO=INFO
-log4j.category.joelib2.io.types.MDLSD=INFO
-log4j.category.joelib2.gui.molviewer.java3d.graphics3D.PickHighlightBehavior=INFO
-log4j.category.joelib2.gui.molviewer.java3d.util.MolViewerEventAdapter=DEBUG
-log4j.category.joelib2.math.symmetry.Symmetry=INFO
-log4j.category.joelib2.molecule.BasicConformerMolecule=ERROR
-log4j.category.joelib2.molecule.BasicConformerAtom=INFO
-log4j.category.joelib2.molecule.BasicBond=INFO
-//log4j.category.joelib2.molecule.KekuleHelper=DEBUG
-log4j.category.joelib2.molecule.MoleculeHelper=INFO
-log4j.category.joelib2.process.filter.DescriptorFilter=DEBUG
-log4j.category.joelib2.smarts.SMARTSPattern=INFO
-log4j.category.joelib2.smarts.ParseSmart=INFO
-//log4j.category.joelib2.smiles.SMILESParser=DEBUG
-log4j.category.joelib2.util.database.AbstractDatabase=INFO
-
-#WSI
-log4j.category.wsi.ra.io.BatchScriptReplacer=DEBUG
-log4j.category.wsi.ra.tool.ResourceLoader=INFO
-
-##############################################################################
-# Log to console
-##############################################################################
-log4j.appender.A1=org.apache.log4j.ConsoleAppender
-log4j.appender.A1.layout=org.apache.log4j.PatternLayout
-log4j.appender.A1.layout.ConversionPattern=%d{HH:mm:ss} [%-5p] %-40c - %m%n
-
-##############################################################################
-# Log to remote socket
-##############################################################################
-log4j.appender.A2=org.apache.log4j.net.SocketAppender
-log4j.appender.A2.RemoteHost=slarti
-log4j.appender.A2.Port=4445
-
-##############################################################################
-# Log to Email
-##############################################################################
-log4j.appender.A3=org.apache.log4j.net.SMTPAppender
-log4j.appender.A3.To=wegnerj@informatik.uni-tuebingen.de
-log4j.appender.A3.From=log4j@informatik.uni-tuebingen.de
-log4j.appender.A3.SMTPHost=mailhost.informatik.uni-tuebingen.de
-log4j.appender.A3.Subject=Email log JOELib
-log4j.appender.A3.LocationInfo=true
-log4j.appender.A3.BufferSize=50
-log4j.appender.A3.layout=org.apache.log4j.PatternLayout
-log4j.appender.A3.layout.ConversionPattern=%d{HH:mm:ss} [%-5p] %-40c - %m%n
-
-##############################################################################
-# Log to file
-##############################################################################
-log4j.appender.A4=org.apache.log4j.FileAppender
-log4j.appender.A4.File=joelib.log
-log4j.appender.A4.Append=false
-log4j.appender.A4.layout=org.apache.log4j.PatternLayout
-log4j.appender.A4.layout.ConversionPattern=%d{HH:mm:ss} [%-5p] %-40c - %m%n \ No newline at end of file
diff --git a/java/mm.mysql-2.0.14-bin.jar b/java/mm.mysql-2.0.14-bin.jar
deleted file mode 100644
index 32f0410..0000000
--- a/java/mm.mysql-2.0.14-bin.jar
+++ /dev/null
Binary files differ
diff --git a/java/optional.jar b/java/optional.jar
deleted file mode 100644
index 1128e1d..0000000
--- a/java/optional.jar
+++ /dev/null
Binary files differ
diff --git a/java/resources/CML2SDF.sdf b/java/resources/CML2SDF.sdf
deleted file mode 100644
index e71c541..0000000
--- a/java/resources/CML2SDF.sdf
+++ /dev/null
@@ -1,58 +0,0 @@
-
- -ISIS- 3D
-
- 8 3 0 0 0 0 0 0 0 0 1 V2000
- 84.0000 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 84.0000 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 105.6510 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 105.6510 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 127.3010 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 127.3010 138.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 148.9520 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 148.9520 125.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
-M END
-> <a_count>
-789
-
-> <GenerationSoftware>
-XDrawChem 0.9
-
-> <testDoubleArray>
-10
-7.674
-8.9731
-8.9731
-7.674
-6.375
-6.375
-10.2721
-10.2721
-8.973
-7.674
-
-> <GenerationDate>
-Sat May 4 14:07:20 2002
-
-> <testIntArray>
-7
-1
-2
-3
-4
-5
-6
-7
-
-> <Kier2>
-456.123
-
-> <Kier1>
-123.456
-
-> <testDescString>
-abcgdg
-
-$$$$
diff --git a/java/resources/aspirin2D.mol b/java/resources/aspirin2D.mol
deleted file mode 100644
index 32daecf..0000000
--- a/java/resources/aspirin2D.mol
+++ /dev/null
@@ -1,31 +0,0 @@
-aspirin 2D deprotonated
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 13 13 0 0 0 0 0 0 0 0 1 V2000
- 13.6802 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7420 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8037 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8037 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7420 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6802 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8655 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8655 -6.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8655 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8037 -7.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9273 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9273 -4.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8655 -2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 2 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 6 1 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 4 1 0 0 0 0
- 9 8 1 0 0 0 0
- 10 9 2 0 0 0 0
- 11 9 1 0 0 0 0
- 12 7 1 0 0 0 0
- 13 7 2 0 0 0 0
-M END
diff --git a/java/resources/aspirin2D.numeric.mol b/java/resources/aspirin2D.numeric.mol
deleted file mode 100644
index 460ac31..0000000
--- a/java/resources/aspirin2D.numeric.mol
+++ /dev/null
@@ -1,56381 +0,0 @@
-aspirin 2D deprotonated
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is -1358605869
- 13 13 0 0 0 0 0 0 0 0 1 V2000
- 13.6802 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7420 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8037 -4.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8037 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7420 -6.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6802 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8655 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8655 -6.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8655 -7.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8037 -7.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9273 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9273 -4.2312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 16.8655 -2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 6 1 1 0 0 0 0
- 3 2 1 0 0 0 0
- 4 3 2 0 0 0 0
- 7 3 1 0 0 0 0
- 5 4 1 0 0 0 0
- 8 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 12 7 1 0 0 0 0
- 13 7 2 0 0 0 0
- 9 8 1 0 0 0 0
- 10 9 2 0 0 0 0
- 11 9 1 0 0 0 0
-M END
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:139>
-1.3544430395506427E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:138>
-5.855544604080578E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:137>
-2.2340198738882074E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:136>
-7.521768485521141E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:135>
-2.234941103278331E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:134>
-5.860374833385919E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:133>
-1.3561193032633864E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:132>
-2.769386639577121E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:131>
-4.990941506121276E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:130>
-7.937697808375019E-13
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomENAllredRochow>
-joelib2.feature.types.atomlabel.AtomENAllredRochow
-197
-3.4837442566388086E-10
-4.254998228035684E-9
-4.586334169085712E-8
-4.362598043642416E-7
-3.662164928135901E-6
-2.7129625060996005E-5
-1.773629395433297E-4
-1.0232815833834832E-3
-5.210034889090417E-3
-2.3409886004701147E-2
-9.282632560833137E-2
-3.2483006167760886E-1
-1.0031236346395556
-2.73379474921425
-6.574921027028588
-1.3954952745520076E1
-2.6138423687951338E1
-4.3205955115830115E1
-6.302618510656547E1
-8.113563226875486E1
-9.217548323031338E1
-9.241286148021305E1
-8.176409514526557E1
-6.384197485228281E1
-4.399118936942183E1
-2.6752356631477273E1
-1.4364664867549084E1
-6.839847870248934
-3.004365468144348
-1.6149557893158901
-2.081235680565491
-4.811068547812028
-1.1290550439789577E1
-2.3772030903607167E1
-4.425736153332667E1
-7.2762091894648E1
-1.0568521305696191E2
-1.3579868814847092E2
-1.54835768048346E2
-1.577066016755326E2
-1.4553494634652645E2
-1.2504247996491821E2
-1.0448364481183236E2
-8.904687810018439E1
-7.889684325551721E1
-7.073576029057378E1
-6.110811833553059E1
-4.883692677611858E1
-3.524067877600525E1
-2.2686819450774397E1
-1.298523241911226E1
-6.702510117475378
-3.4733795715499087
-2.751548655252604
-4.437086632231609
-9.084070574101458
-1.758080815178935E1
-3.0330881761607234E1
-4.625176352465879E1
-6.228751622891377E1
-7.414566513819238E1
-7.825426467070967E1
-7.387956655481536E1
-6.39387429911331E1
-5.3817778767069996E1
-4.8825650300676074E1
-5.16731927970276E1
-6.1185650518885524E1
-7.28011052536595E1
-8.067903695640081E1
-8.048615166164436E1
-7.140519120286848E1
-5.623589910824292E1
-3.9695104593011045E1
-2.620869846883982E1
-1.855491071132714E1
-1.772620113851789E1
-2.3398400870544137E1
-3.4283036164595316E1
-4.822821316941002E1
-6.2426460931344494E1
-7.397763065517756E1
-8.059929135132627E1
-8.109378374665764E1
-7.545436215435966E1
-6.478307699411026E1
-5.111569040612193E1
-3.7029368797766686E1
-2.4977421711866285E1
-1.6596054853837984E1
-1.2333281090789296E1
-1.1522638996941916E1
-1.2764458276710528E1
-1.4432515533348631E1
-1.5191496052411551E1
-1.440317318310674E1
-1.2256431507645916E1
-9.540829133268018
-7.189919373932527
-5.858421839918689
-5.742253852891787
-6.67856382442344
-8.413844330867443
-1.0851489670528611E1
-1.408649189054109E1
-1.8147496619477806E1
-2.2605720528816356E1
-2.6412410829627863E1
-2.8237784828870915E1
-2.717894254950999E1
-2.3330619128775417E1
-1.777039946289458E1
-1.1978083204901022E1
-7.135133751966394
-3.7535236072180327
-1.7431924140090245
-7.145676099368476E-1
-2.5852000045969536E-1
-8.254259736852687E-2
-2.3258696208053466E-2
-5.783767971261475E-3
-1.2692644092496966E-3
-2.458146828042353E-4
-4.201238889725483E-5
-6.336660666281263E-6
-8.434452173371757E-7
-9.907557066224986E-8
-1.0270451058164616E-8
-9.395624764021524E-10
-7.585339293134366E-11
-5.404276430602825E-12
-3.397921114388206E-13
-1.8853944355042627E-14
-9.232181652962145E-16
-3.989510864834441E-17
-1.5214166121596945E-18
-5.120234439697995E-20
-1.5207041444257474E-21
-3.985775224431317E-23
-9.219217639961908E-25
-1.881865248759859E-26
-3.389972444032659E-28
-5.3891094510682536E-30
-7.5605089307836E-32
-9.36048276568745E-34
-1.0227244905250755E-35
-9.861256476037225E-38
-8.391102830902136E-40
-6.301138461149314E-42
-4.175727917336513E-44
-2.442072504413702E-46
-1.2603701390889503E-48
-5.740514882370187E-51
-2.3073675455593426E-53
-8.184570667737432E-56
-2.562053631412013E-58
-7.077725594167082E-61
-1.7254898771191198E-63
-3.7123105642589266E-66
-7.048381089270773E-69
-1.180993871547286E-71
-1.7463009939845704E-74
-2.2787870828800987E-77
-2.6242281354988256E-80
-2.6669361390470542E-83
-2.3918659482436047E-86
-1.893103010875175E-89
-1.3222843169080313E-92
-8.150582324079452E-96
-4.433693021227734E-99
-2.12841246055437E-102
-9.016939503289159E-106
-3.3711316237101337E-109
-1.112257784280447E-112
-3.238533462256961E-116
-8.321555504216891E-120
-1.8870083863991902E-123
-3.7762117299240556E-127
-6.668866661894272E-131
-1.0393478499596997E-134
-1.4294961841258656E-138
-1.7350750684556138E-142
-1.8585178173686281E-146
-1.7568244993222293E-150
-1.4655587067374655E-154
-1.0789249873679823E-158
-7.009587690888218E-163
-4.018897091501064E-167
-2.0334546387730821E-171
-9.079779094757348E-176
-3.5779088042757E-180
-1.2442178904455148E-184
-3.818359431521138E-189
-1.0341186325764468E-193
-2.471593872708911E-198
-5.213111899079286E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:129>
-1.114088878941096E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:128>
-1.3799340134456123E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:127>
-1.5083773906015027E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:126>
-1.455040042930678E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:125>
-1.2386629816069557E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:124>
-9.305607774970806E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:123>
-6.1694987088901155E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:122>
-3.609681758011896E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:121>
-1.8638139394029873E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:120>
-8.49282531974944E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:119>
-3.415234942158526E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:118>
-1.2120295782622127E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:117>
-3.796129081317265E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:116>
-1.0493622426770015E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:115>
-2.560409500780714E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:114>
-5.515410631199034E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:113>
-1.0492977814067077
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:112>
-1.7644280489235706
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:111>
-2.6263051635029955
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:110>
-3.470479505981779
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:109>
-4.094028296298843
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:108>
-4.355640433140024
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:107>
-4.252205102540508
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:106>
-3.908205760992766
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:105>
-3.4832878217709995
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:104>
-3.074865485504351
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:103>
-2.6938376510188773
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:102>
-2.3217653241190015
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:101>
-1.9883935429945747
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:100>
-1.8005329616098265
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:9>
-1.998567709962155E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:8>
-4.448131635053003E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:7>
-8.736743565300825E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:6>
-1.5143795622233188E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:5>
-2.3165041582459392E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:4>
-3.12712053624504E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:3>
-3.7253694808186434E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:2>
-3.916582475709332E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:1>
-3.633778019847506E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:0>
-2.97524479485325E-11
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus:0>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:9>
-1.9784515910708633
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:8>
-1.995222106713766
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:7>
-2.752086537773052
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:6>
-2.894058127572454
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:5>
-3.070957835943985
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.ElectrotopologicalState>
-joelib2.feature.types.ElectrotopologicalState
-197
-1.401457033160701E-10
-1.7116926208907236E-9
-1.8449515360590896E-8
-1.754920064355868E-7
-1.4731362256193854E-6
-1.0912937606662866E-5
-7.134337132525408E-5
-4.116032325432463E-4
-2.0956421197577462E-3
-9.41604777543997E-3
-3.7336480847469086E-2
-1.3065056788173926E-1
-4.034617940974365E-1
-1.0995290852189323
-2.644382178103594
-5.6124813914808565
-1.0512325495326595E1
-1.7376242865473472E1
-2.534697575680857E1
-3.262943951618107E1
-3.706860747833714E1
-3.716345868244769E1
-3.288055984345236E1
-2.5672949484225363E1
-1.769001798730017E1
-1.0757712363050109E1
-5.776561294128592
-2.751884122666279
-1.2141178920367532
-6.704537440356824E-1
-9.015803551896208E-1
-2.1098317927512467
-4.959009403676318
-1.0443066523997937E1
-1.9443565685740804E1
-3.1970034081923323E1
-4.644695932513195E1
-5.971384466414632E1
-6.816779599486685E1
-6.961750822333636E1
-6.460766495744141E1
-5.612068640574547E1
-4.7751518874352094E1
-4.166232072287645E1
-3.774356298417509E1
-3.4373868535129375E1
-2.9960156213690382E1
-2.4049800899632384E1
-1.7389856864575204E1
-1.1204687992432406E1
-6.412961461339726
-3.30025910433453
-1.6773567476163258
-1.2478699242514035
-1.9112292339381305
-3.864584477538299
-7.465177306318506
-1.2875835302518178E1
-1.9634271604881135E1
-2.644357160207513E1
-3.148519405180206E1
-3.325264945496397E1
-3.145561629203638E1
-2.7369693311055038E1
-2.3332168744021317E1
-2.1642947842700135E1
-2.3458256150324758E1
-2.8206640027728877E1
-3.379434280070025E1
-3.7550100362239405E1
-3.749910988702992E1
-3.329471238908434E1
-2.627619638694191E1
-1.8696513644202074E1
-1.2715503830042588E1
-9.778037883980348
-1.0525009672879019E1
-1.493534724039995E1
-2.2380585177459604E1
-3.159616020917252E1
-4.081094424932855E1
-4.815900965393554E1
-5.2192825410793226E1
-5.220900276378607E1
-4.829843052553707E1
-4.1249425787100165E1
-3.239879115091287E1
-2.3374455369110873E1
-1.5691912762935807E1
-1.0342103195731296E1
-7.5774461644223345
-6.9687323679275615
-7.6467883282518585
-8.614635268996738
-9.059634020681255
-8.59484830078575
-7.334544613667148
-5.757641318311016
-4.4344829709835345
-3.775284672644287
-3.9286948710660665
-4.856832329027726
-6.514500792845149
-8.994392550225987
-1.2486854448030938E1
-1.699933945056528E1
-2.1996496819944205E1
-2.6298904246966977E1
-2.8479090555191885E1
-2.7598355876719683E1
-2.3774169399933548E1
-1.8140756780099025E1
-1.223880726633397E1
-7.293754100725466
-3.8378317699242257
-1.7825415248310184
-7.307349129594399E-1
-2.6437482953777375E-1
-8.441256046390448E-2
-2.3785596708529474E-2
-5.914767168365686E-3
-1.2980044368064191E-3
-2.5137886592866446E-4
-4.296303743782964E-5
-6.479994016303682E-6
-8.625167417330586E-7
-1.0131499070959273E-7
-1.0502509980417924E-8
-9.60783865902673E-10
-7.756601817129487E-11
-5.526249488884653E-12
-3.474582836608252E-13
-1.9279157158798626E-14
-9.440317654656515E-16
-4.079419457293869E-17
-1.555690889710121E-18
-5.235539545936327E-20
-1.5549369026024018E-21
-4.075466121000501E-23
-9.426598160267529E-25
-1.9241808655493173E-26
-3.4661709598919233E-28
-5.510198668045875E-30
-7.730324517660542E-32
-9.570648907224327E-34
-1.0456786329942751E-35
-1.008250099258798E-37
-8.57929306373203E-40
-6.442403523138356E-42
-4.269308462328734E-44
-2.49678033541302E-46
-1.2885946577341966E-48
-5.86901890181222E-51
-2.3589996707167833E-53
-8.367648773440417E-56
-2.6193419320854447E-58
-7.235926363270873E-61
-1.7640434260059885E-63
-3.795225592440145E-66
-7.205748668551036E-69
-1.2073517466779991E-71
-1.7852609670832805E-74
-2.329607710087718E-77
-2.6827306473223446E-80
-2.7263683826610957E-83
-2.4451482353062878E-86
-1.9352587502091893E-89
-1.351717937184865E-92
-8.331943271096618E-96
-4.532311202012793E-99
-2.175736664626074E-102
-9.217351063831952E-106
-3.4460305066680146E-109
-1.136960291286572E-112
-3.310431964110046E-116
-8.506232061752686E-120
-1.9288700823732396E-123
-3.859952121498642E-127
-6.816697920596239E-131
-1.0623787378491263E-134
-1.4611603613029593E-138
-1.7734934311072866E-142
-1.8996538700612437E-146
-1.795694943053641E-150
-1.4979724733037694E-154
-1.1027785153297658E-158
-7.164501046050661E-163
-4.1076818092265685E-167
-2.078360258581143E-171
-9.280215354776319E-176
-3.656861143979922E-180
-1.2716631180735428E-184
-3.902553556578769E-189
-1.0569120717053665E-193
-2.5260505382377677E-198
-5.327928675963318E-203
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:4>
-3.236986653949459
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:3>
-3.84893841348425
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:2>
-4.024166453093652
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:1>
-4.031401023234582
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:0>
-4.202924432217659
-
-> <joelib2.feature.types.atomlabel.AtomIsAmideNitrogen>
-atom label
-versionID -589954686
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:99>
-4.153967806269854E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:98>
-1.210108379414788E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:9>
-4.096169040222265E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:97>
-3.1119288358518403E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:8>
-9.11650562956879E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:96>
-7.127978537693052E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:7>
-1.7905734140671284E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:95>
-1.8457371869261722E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:6>
-3.103623653284721E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:94>
-2.605416393069938E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:5>
-4.7474365369781556E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:93>
-1.1358540328280844E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:4>
-6.408589831778485E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:92>
-4.8006191928980167E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:3>
-7.634471506897163E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:91>
-1.796308494939022E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:2>
-8.026175919706941E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:90>
-5.9323006478676586E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:1>
-7.446489201750741E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:0>
-6.096880001603457E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:89>
-1.7289404895085386E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:88>
-4.446826427728974E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:87>
-1.0093307768478652E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:86>
-2.0217623330679518E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:85>
-3.573881204591476E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:84>
-5.575249352281781E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:83>
-7.675483527057391E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:82>
-9.325610810144359E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:81>
-1.0000740171655165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:80>
-9.470892899418087E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:99>
-6.146232358899085E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:98>
-6.099061844140355E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:97>
-7.029475974606365E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:96>
-8.470874830426255E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:95>
-9.712053875726029E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:94>
-1.0132183116483924
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:93>
-9.516615161825032E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:92>
-8.186978044298052E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:91>
-6.883771539429374E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:90>
-6.484284139594013E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:77>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum>
-atom label
-versionID 1803105124
-32-bit integer
-int
-13
-4
-4
-4
-4
-4
-4
-4
-2
-4
-2
-4
-1
-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:71>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount>
-joelib2.feature.types.atomlabel.AtomFreeElectronsCount
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:79>
-7.937170404127832E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:78>
-5.937263333254466E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:77>
-4.0996519507792695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:76>
-2.920929984443239E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:75>
-2.67317608276294E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:74>
-3.408512130433963E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:73>
-4.9669947142172477E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:72>
-6.96036166493327E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:71>
-8.805204241043662E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:70>
-9.885350519992304E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:89>
-7.696069915416579E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:88>
-1.0817534409062095
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:87>
-1.5604942464371492
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:86>
-2.1289180016170883
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:85>
-2.6774395588908786
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:84>
-3.0957483668738113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:83>
-3.3017089828869155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:82>
-3.2563994497440905
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:81>
-2.967843773923931
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:80>
-2.4905825401542514
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:60>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:12>
-6.456125588312695E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:11>
-9.99999999999946E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:69>
-9.807253574607553E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:10>
-9.53996150605844E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:68>
-8.589308693966695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:67>
-6.639211669690069E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:66>
-4.5289369869370877E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:65>
-2.726410367648814E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients:5>
-1.0716E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:64>
-1.4484377701812995E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:63>
-6.790812874389213E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients:3>
--3.7912E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:62>
-2.8096802789948253E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients:2>
--2.2842E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:61>
-1.025900495392376E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients:1>
-1.4396E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:60>
-3.305725343629662E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:79>
-1.9200121049086873
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients:0>
-7.1284E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:78>
-1.375960759740522
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:77>
-9.792092798160834E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:76>
-8.333245676994364E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:75>
-1.0152518004577864
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:74>
-1.560317521845458
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:73>
-2.427966247180832
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:72>
-3.4641657103322183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:71>
-4.407417178378544
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:70>
-4.974335706532502
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:51>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom>
-joelib2.feature.types.atomlabel.AtomIsHeteroatom
-7
-8.0
-0.0
-4.0
-0.0
-4.0
-0.0
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:59>
-9.400295158544641E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:58>
-2.3590092206749518E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:57>
-5.2244725833175075E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:56>
-1.0224152209279783E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:55>
-1.8762170965535177E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:54>
-1.1220988277082825E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:53>
-5.625347247076046E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:52>
-3.228556257116446E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:51>
-1.6453397055851468E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:50>
-7.400670632724596E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:69>
-4.999616927281176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:68>
-4.5446718242239355
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:67>
-3.8932913115647385
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:66>
-3.424991196498169
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:65>
-3.433525377751688
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:64>
-3.982342797003866
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:63>
-4.863645653343704
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:62>
-5.683895688123498
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:61>
-6.04535223277782
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:60>
-5.73621894750361
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:195>
-7.670908207658192E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:194>
-3.636760001483587E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:49>
-2.9376557348074804E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:193>
-1.521583144844677E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:48>
-1.0290676827078847E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:192>
-5.618105968762466E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:47>
-3.181267397422019E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:191>
-1.8306164278091255E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:46>
-8.678998314639445E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:190>
-5.264025386450236E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:45>
-2.089547401462006E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:44>
-4.439642961829059E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:43>
-8.32447890988866E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:42>
-1.3774608479269945
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:41>
-2.0114751149546417
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:40>
-2.5921686788447715
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:59>
-4.821259334722355
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:58>
-3.580710291068541
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:57>
-2.348370213942313
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:56>
-1.361416215506504
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:55>
-7.040840695049679E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:54>
-3.4590186044779647E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:53>
-2.1978574050310948E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:52>
-2.860590494450432E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:51>
-5.573980638457973E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:50>
-1.081655127654888
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:189>
-1.3358318241768402E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:188>
-2.9915673673227036E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:187>
-5.912334263858677E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:186>
-1.0311749707615896E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:185>
-1.5871535226563365E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:184>
-2.1558508062424926E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:39>
-2.947983494742576
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:183>
-2.5842329448728246E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:38>
-2.9586938623172143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:182>
-2.733743766923578E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:37>
-2.6205244020734804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:181>
-2.552096805100617E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:36>
-2.0482812041717002
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:180>
-2.1025661718581147E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:35>
-1.412876317498653
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:34>
-8.600662497133714E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:33>
-4.6203285576818265E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:32>
-2.1904180440962578E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:31>
-9.164195620373511E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:30>
-3.3835678372158125E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:49>
-1.8903575888924145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:48>
-2.936866637067045
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:47>
-4.070939873857867
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:46>
-5.096250751077939
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:45>
-5.9045173355841625
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:44>
-6.595971178855057
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:43>
-7.460520713479634
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:42>
-8.773201057715553
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:41>
-1.0517161768438434E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:40>
-1.2253257945512447E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:179>
-1.528675807715801E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:178>
-9.808312705339511E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:177>
-5.553751008823492E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:176>
-2.775183455605783E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:175>
-1.223799246138601E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:174>
-4.76257530605042E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:29>
-1.1024746679043053E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:173>
-1.6356362279167733E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:28>
-3.170118850928124E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:172>
-4.9572951573695455E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:27>
-8.044437174570601E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:171>
-1.325916041222141E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:26>
-1.8014780635612255E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:170>
-3.1296838082429776E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:25>
-3.5602089382521095E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:24>
-6.209193418600392E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:23>
-9.556702904028434E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:22>
-1.298058232038892E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:21>
-1.555942203124595E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:20>
-1.645909454271805E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:39>
-1.3285300639250032E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:38>
-1.304716640514017E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:37>
-1.1444802605778557E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:36>
-8.907773532407086
-
-> <joelib2.feature.types.atomlabel.AtomENAllredRochow>
-atom label
-versionID -588748388
-64-bit floating point IEEE 754
-double
-13
-2.5
-2.5
-2.5
-2.5
-2.5
-2.5
-2.5
-3.5
-2.5
-3.5
-2.5
-3.5
-3.5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:35>
-6.133253715440163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:34>
-3.730767271721558
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:33>
-2.00407867126798
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:32>
-9.521468912495021E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:31>
-4.0676300895492884E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:30>
-1.7945387851770794E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:169>
-6.51925685198038E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:168>
-1.1984196246246523E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:167>
-1.944164116722146E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:166>
-2.783364764198345E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:165>
-3.5165801298845702E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:164>
-3.920884972805748E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:19>
-1.53649663431115E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:163>
-3.8579880334371186E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:18>
-1.2658157085640694E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:162>
-3.350046550586673E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:17>
-9.202854224254402E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:161>
-2.567166272385497E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:16>
-5.904563517140822E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:160>
-1.736082445740254E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:15>
-3.3432299526432888E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:14>
-1.67054390266232E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:13>
-7.366526106531346E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:12>
-2.8666902229696003E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:11>
-9.844915488887919E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:10>
-2.9837086529715335E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:29>
-1.4838563903653298E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:28>
-2.864515546096576E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:27>
-6.560105707839494E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:26>
-1.378664263966855
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:25>
-2.5678462142184597
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:24>
-4.222692316315094
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:23>
-6.128355229282195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:22>
-7.848991003608371
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:21>
-8.871502093208571
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:20>
-8.848990022780773
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:159>
-1.03609573062088E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:158>
-5.4568575078941025E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:157>
-2.536287805637065E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:156>
-1.0403216695168852E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:155>
-3.7657366647285628E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:154>
-1.2029440816957708E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:153>
-3.3912056235745694E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:152>
-8.43676589878982E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:151>
-1.8522988809319325E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:150>
-3.588883171598354E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:19>
-7.78938997493678
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:18>
-6.050989266302963
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:17>
-4.148226971944076
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:16>
-2.509642338937771
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:15>
-1.3399060473206077
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:14>
-6.313207372503895E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:13>
-2.6250583171723746E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:12>
-9.632545076555601E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:11>
-3.1192941965531833E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:10>
-8.914250161000456E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:149>
-6.13650042527711E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:148>
-9.259667821038404E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:147>
-1.2330572375050106E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:146>
-1.4490529556215786E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:145>
-1.5027905947684334E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:144>
-1.375390025956976E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:143>
-1.1108782500374176E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:142>
-7.918086609994233E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:141>
-4.9806637482847024E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:140>
-2.764823351468105E-27
-
-> <joelib2.feature.types.atomlabel.AtomENSanderson>
-atom label
-versionID 492823885
-64-bit floating point IEEE 754
-double
-13
-2.4700000286102295
-2.4700000286102295
-2.4700000286102295
-2.4700000286102295
-2.4700000286102295
-2.4700000286102295
-2.4700000286102295
-3.4600000381469727
-2.4700000286102295
-3.4600000381469727
-2.4700000286102295
-3.4600000381469727
-3.4600000381469727
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:139>
-1.3544430395506427E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:138>
-5.855544604080578E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:137>
-2.2340198738882074E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:136>
-7.521768485521141E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:135>
-2.234941103278331E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:134>
-5.860374833385919E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:133>
-1.3561193032633864E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:132>
-2.769386639577121E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:131>
-4.990941506121276E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:130>
-7.937697808375019E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:129>
-1.114088878941096E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:128>
-1.3799340134456123E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:127>
-1.5083773906015027E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:126>
-1.455040042930678E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:125>
-1.2386629816069557E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:124>
-9.305607774970806E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:123>
-6.1694987088901155E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:122>
-3.609681758011895E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:121>
-1.8638139394029873E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:120>
-8.49282531974943E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:119>
-3.4152349421584984E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:118>
-1.2120295782621533E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:117>
-3.7961290813161574E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:116>
-1.0493622426751761E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:115>
-2.560409500754163E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:114>
-5.515410630858222E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:113>
-1.0492977810206467
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:112>
-1.764428045064254
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:111>
-2.6263051294560515
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:110>
-3.47047924091271
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:109>
-4.09402647511765
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:108>
-4.355629390816918
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:107>
-4.252146017037802
-
-> <joelib2.feature.types.GeomDistanceMatrix>
-13 13
-0.0
-1.2260458539108152
-2.1235008239746094
-2.4520055745982337
-2.1235205015423433
-1.2259998321533203
-3.2437485217858333
-3.678050483227021
-4.420517113793736
-4.2470781314069805
-5.618387158696329
-4.247099876403809
-3.678050721642318
-1.2260458539108152
-0.0
-1.2259599596069377
-2.1234711168371607
-2.4519999027252197
-2.123520708016316
-2.123499870300293
-3.2436946869472547
-4.247077861056301
-4.4204916030987365
-5.344125060577715
-3.2437485217858333
-2.4520048679004827
-2.1235008239746094
-1.2259599596069377
-0.0
-1.2259998321533203
-2.123470910358366
-2.4520055745982337
-1.2260450279944963
-2.1235200246874926
-3.2438023200290034
-3.6780996322631836
-4.247127245601756
-2.123599052429199
-2.1235204376355377
-2.4520055745982337
-2.1234711168371607
-1.2259998321533203
-0.0
-1.225959840393742
-2.1235008239746094
-2.123520231161512
-1.2260449087895724
-2.123606744364356
-2.4520998001098633
-3.243835132243472
-2.4520906434954974
-3.2437081514865445
-2.1235205015423433
-2.4519999027252197
-2.123470910358366
-1.225959840393742
-0.0
-1.2260457347059714
-3.2436946869472547
-2.123499870300293
-2.452054818022712
-2.12355763204091
-3.678100551456897
-3.678050483227021
-4.246991347146704
-1.2259998321533203
-2.123520708016316
-2.4520055745982337
-2.1235008239746094
-1.2260457347059714
-0.0
-3.6780506024346638
-3.2437484767297513
-3.678100551456897
-3.2437708271577503
-4.904146285526981
-4.420512747248809
-4.420448012807979
-3.2437485217858333
-2.123499870300293
-1.2260450279944963
-2.123520231161512
-3.2436946869472547
-3.6780506024346638
-0.0
-2.4519999027252197
-3.6780998706817627
-4.42051519635178
-4.420515425422571
-1.2260458539108152
-1.2260000705718994
-3.678050483227021
-3.2436946869472547
-2.1235200246874926
-1.2260449087895724
-2.123499870300293
-3.2437484767297513
-2.4519999027252197
-0.0
-1.226099967956543
-2.123606744364356
-2.1236072211997334
-2.1235205015423433
-3.677999973297119
-4.420517113793736
-4.247077861056301
-3.2438023200290034
-2.123606744364356
-2.452054818022712
-3.678100551456897
-3.6780998706817627
-1.226099967956543
-0.0
-1.2260449087895724
-1.2260457347059714
-3.243802632196882
-4.904099941253662
-4.2470781314069805
-4.4204916030987365
-3.6780996322631836
-2.4520998001098633
-2.12355763204091
-3.2437708271577503
-4.42051519635178
-2.123606744364356
-1.2260449087895724
-0.0
-2.123599052429199
-4.247127245601756
-5.618345669057138
-5.618387158696329
-5.344125060577715
-4.247127245601756
-3.243835132243472
-3.678100551456897
-4.904146285526981
-4.420515425422571
-2.1236072211997334
-1.2260457347059714
-2.123599052429199
-0.0
-3.6780996322631836
-5.618345849290072
-4.247099876403809
-3.2437485217858333
-2.123599052429199
-2.4520906434954974
-3.678050483227021
-4.420512747248809
-1.2260458539108152
-2.1235205015423433
-3.243802632196882
-4.247127245601756
-3.6780996322631836
-0.0
-2.123520914490295
-3.678050721642318
-2.4520048679004827
-2.1235204376355377
-3.2437081514865445
-4.246991347146704
-4.420448012807979
-1.2260000705718994
-3.677999973297119
-4.904099941253662
-5.618345669057138
-5.618345849290072
-2.123520914490295
-0.0
-
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:106>
-3.907926754307079
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:105>
-3.4821251383500784
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:104>
-3.070589644433958
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:103>
-2.6799606739619337
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:102>
-2.2820204113750173
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:101>
-1.8879361296045045
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:100>
-1.5764558198284804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:195>
-5.213111899079286E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:194>
-2.471593872708911E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:193>
-1.0341186325764468E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:192>
-3.818359431521138E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:191>
-1.2442178904455148E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:190>
-3.5779088042757E-180
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:12>
-9.949779831215528E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:189>
-9.079779094757348E-176
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:11>
-9.968584539957996E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:188>
-2.0334546387730821E-171
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum:10>
-1.9729703878289222
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:187>
-4.018897091501064E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:186>
-7.009587690888218E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:185>
-1.0789249873679823E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:184>
-1.4655587067374655E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:183>
-1.7568244993222293E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:182>
-1.8585178173686281E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:181>
-1.7350750684556138E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:180>
-1.4294961841258656E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:179>
-1.0393478499596997E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:178>
-6.668866661894272E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:177>
-3.7762117299240556E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:176>
-1.8870083863991902E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:175>
-8.321555504216891E-120
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomPartialCharge>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-6.502964221586742E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:174>
-3.238533462256961E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:173>
-1.112257784280447E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:172>
-3.3711316237101337E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:171>
-9.016939503289159E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:170>
-2.12841246055437E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:169>
-4.433693021227734E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:168>
-8.150582324079452E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:167>
-1.3222843169080313E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:166>
-1.893103010875175E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:165>
-2.3918659482436047E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:164>
-2.6669361390470542E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:163>
-2.6242281354988256E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:162>
-2.2787870828800987E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:161>
-1.7463009939845704E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:160>
-1.180993871547286E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:159>
-7.048381089270773E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:158>
-3.7123105642589266E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:157>
-1.7254898771191198E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:156>
-7.077725594167082E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:155>
-2.562053631412013E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:154>
-8.184570667737432E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:153>
-2.3073675455593426E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:152>
-5.740514882370187E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:151>
-1.2603701390889503E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:150>
-2.442072504413702E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:149>
-4.175727917336513E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:148>
-6.301138461149314E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:147>
-8.391102830902136E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:146>
-9.861256476037225E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:145>
-1.0227244905250755E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:144>
-9.36048276568745E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:143>
-7.5605089307836E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:142>
-5.3891094510682536E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:141>
-3.389972444032659E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:140>
-1.881865248759859E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:139>
-9.219217639961908E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:138>
-3.985775224431317E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:137>
-1.5207041444257474E-21
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:136>
-5.120234439697995E-20
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:135>
-1.5214166121596945E-18
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:134>
-3.989510864834441E-17
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:133>
-9.232181652962145E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:179>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:132>
-1.8853944355042627E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:178>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:131>
-3.397921114388206E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:177>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:130>
-5.404276430602825E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:176>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:175>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:174>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:129>
-7.585339293134366E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:128>
-9.395624764021524E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:127>
-1.0270451058164616E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:126>
-9.907557066224986E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:125>
-8.434452173371757E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:124>
-6.336660666281263E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:123>
-4.201238889725483E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:122>
-2.458146828042353E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:121>
-1.2692644092496966E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:120>
-5.783767971261475E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:119>
-2.3258696208053466E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:118>
-8.254259736852687E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:117>
-2.5852000045969536E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:116>
-7.145676099368476E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:115>
-1.7431924140090245
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:114>
-3.7535236072180327
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:113>
-7.135133751966394
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:112>
-1.1978083204901022E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:111>
-1.777039946289458E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:157>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen>
-atom label
-versionID -552484882
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:110>
-2.3330619128775417E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:109>
-2.717894254950999E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:108>
-2.8237784828870915E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:107>
-2.6412410829627863E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:106>
-2.2605720528816356E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:105>
-1.8147496619477806E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:104>
-1.408649189054109E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:103>
-1.0851489670528611E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:102>
-8.413844330867443
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:101>
-6.67856382442344
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:100>
-5.742253852891787
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:140>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen>
-joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:196>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen>
-joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen
-7
-4.0
-0.0
-2.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:110>
-0.0
-
-> <joelib2.feature.types.APropertyDistanceMatrix>
-13 13
-0
-1
-2
-3
-2
-1
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-1
-0
-1
-2
-3
-2
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2
-1
-0
-1
-2
-3
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-3
-2
-1
-0
-1
-2
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2
-3
-2
-1
-0
-1
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-1
-2
-3
-2
-1
-0
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-3
-2
-1
-2
-3
-4
-0
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-4
-3
-2
-1
-2
-3
-2147483647
-0
-1
-2
-2
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-0
-1
-1
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-1
-0
-2
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-1
-2
-0
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-0
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-2147483647
-0
-
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:162>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:12>
-6.337707768872241E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:161>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:11>
-1.0000000000000185E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:160>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:10>
-9.36599566826956E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:140>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsAxial>
-atom label
-versionID 603545047
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:100>
-0.0
-
-> <joelib2.algo.APropertyBFS>
-0
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen
-5.450694444444446E-1
-
-> <SMARTS_c_[CX4H2]([#6])[#6]>
-0
-
-> <joelib2.ring.RingFinderSSSR>
-6<1,6,5,4,3,2>
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:0>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState:6>
-9.61506744694426E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState:5>
-1.0710212943839058E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState:4>
-1.232284480164854E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState:3>
-1.0410781838003206E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState:2>
-1.148956326535897E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState:1>
-7.540296102502732E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState:0>
-1.2761356092295364E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur>
-joelib2.feature.types.atomlabel.AtomIsSulfur
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.GeometricalDiameter>
-5.618387158696329
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:9>
-1.6042711436770176
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:8>
-1.6141782654539296
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:7>
-1.6993569185672366
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:6>
-1.7245183161796769
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:5>
-1.8796565251965063
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:4>
-1.9568558898324844
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:3>
-2.006242028916409
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:2>
-2.0471431504369946
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:1>
-2.071818959616573
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:0>
-2.1708260664458225
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:99>
-3.775284672644287
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:98>
-4.4344829709835345
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:97>
-5.757641318311016
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:96>
-7.334544613667148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:95>
-8.59484830078575
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:94>
-9.059634020681255
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:93>
-8.614635268996738
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:92>
-7.6467883282518585
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:91>
-6.9687323679275615
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:90>
-7.5774461644223345
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:89>
-1.0342103195731296E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:88>
-1.5691912762935807E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:87>
-2.3374455369110873E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:86>
-3.239879115091287E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:85>
-4.1249425787100165E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:84>
-4.829843052553707E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:83>
-5.220900276378607E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:82>
-5.2192825410793226E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:81>
-4.815900965393554E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:80>
-4.081094424932855E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:79>
-3.159616020917252E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:78>
-2.2380585177459604E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:77>
-1.493534724039995E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:76>
-1.0525009672879019E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:75>
-9.778037883980348
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:74>
-1.2715503830042588E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:73>
-1.8696513644202074E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:72>
-2.627619638694191E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:71>
-3.329471238908434E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:70>
-3.749910988702992E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:69>
-3.7550100362239405E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:68>
-3.379434280070025E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:67>
-2.8206640027728877E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:66>
-2.3458256150324758E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:65>
-2.1642947842700135E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:64>
-2.3332168744021317E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:63>
-2.7369693311055038E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:62>
-3.145561629203638E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:61>
-3.325264945496397E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:60>
-3.148519405180206E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:9>
-1.9952408652631475
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:8>
-3.6965536810723565
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:7>
-3.833315839368168
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:6>
-3.851261761756895
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:5>
-3.903188215597471
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:4>
-4.018977202134499
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:3>
-4.123362400512138
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:2>
-4.149255516554644
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:1>
-4.170482016225992
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:0>
-4.311203554281301
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:59>
-2.644357160207513E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:58>
-1.9634271604881135E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:57>
-1.2875835302518178E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:56>
-7.465177306318506
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:55>
-3.864584477538299
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:54>
-1.9112292339381305
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:53>
-1.2478699242514035
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:52>
-1.6773567476163258
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:51>
-3.30025910433453
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:50>
-6.412961461339726
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInAromaticSystem>
-joelib2.feature.types.atomlabel.AtomInAromaticSystem
-197
-2.232679825334586E-11
-2.7267813955728867E-10
-2.938917462952756E-9
-2.7953593783254658E-8
-2.3463948849678491E-7
-1.7381119672428103E-6
-1.1362334995803113E-5
-6.554968698854356E-5
-3.3372354484999375E-4
-1.499395720713851E-3
-5.945096098719593E-3
-2.0802459458117158E-2
-6.423676811610583E-2
-1.7505151508120373E-1
-4.2097980097263354E-1
-8.934491418986071E-1
-1.6733685667627998
-2.7658369265526335
-4.034360727125659
-5.193212305899856
-5.899437722811377
-5.914232032454793
-5.2323803714316055
-4.085202718559921
-2.8147682513746073
-1.7115883903206668
-9.187673493797436E-1
-4.365237269205896E-1
-1.8810203283683086E-1
-8.910783490455598E-2
-8.956426593276656E-2
-1.8974118106581525E-1
-4.4011254955932505E-1
-9.254257213412206E-1
-1.7226757240097623
-2.8325455150458327
-4.116028054523488
-5.294832574561337
-6.053212769405957
-6.202366911292462
-5.79652698512311
-5.103266360126112
-4.437344224662844
-3.9767974028606394
-3.691167519400617
-3.417254386333094
-3.0055179043360716
-2.4232451494542895
-1.755611669410733
-1.1317290564110563
-6.461960733596551E-1
-3.2614116148627537E-1
-1.4536896801865512E-1
-5.7198974243174425E-2
-1.986453354856315E-2
-6.088471410879278E-3
-1.646884162289492E-3
-3.931299836908304E-4
-8.281799954953599E-5
-1.5396694360757778E-5
-2.526061204444923E-6
-3.657409861689708E-7
-4.673224756111017E-8
-5.2695427582193124E-9
-5.243755131145667E-10
-4.604951605448399E-11
-3.5687894856053786E-12
-2.440787565555407E-13
-1.4731678215793208E-14
-7.84671097013419E-16
-3.688385259056766E-17
-1.5300234576408829E-18
-5.601096959268742E-20
-1.8095112266387012E-21
-5.1589659672362864E-23
-1.2980075951719298E-24
-2.882073115572236E-26
-5.647366127355401E-28
-9.765625930790149E-30
-1.4902784267828983E-31
-2.0070025965807868E-33
-2.385292506566211E-35
-2.501776697932903E-37
-2.3156271459568563E-39
-1.8914806855780268E-41
-1.363478768090071E-43
-8.673772717020935E-46
-4.869460935266719E-48
-2.4124977892977256E-50
-1.0547903594302858E-52
-4.069851558372476E-55
-1.3858115498426348E-57
-4.16430925027144E-60
-1.104320058205512E-62
-2.5844024086997273E-65
-5.33750756478184E-68
-9.728145549386918E-71
-1.5647134140902548E-73
-2.2210213918521378E-76
-2.782171304978676E-79
-3.075588174267089E-82
-3.0004451186538106E-85
-2.583190187795119E-88
-1.962638288107861E-91
-1.3159437975974373E-94
-7.786595343258265E-98
-4.0660345041307065E-101
-1.8737329909458346E-104
-7.620045017942263E-108
-2.7347684467213642E-111
-8.661573071782103E-115
-2.420951987144833E-118
-5.971573322618122E-122
-1.2998838609450135E-125
-2.4970861390307814E-129
-4.233267242748408E-133
-6.333314252838369E-137
-8.36179622015025E-141
-9.742744440488277E-145
-1.0017889384785954E-148
-9.09042824249578E-153
-7.279568611184132E-157
-5.1444640207288586E-161
-3.208394879188253E-165
-1.7658291613259644E-169
-8.576749866659079E-174
-3.6762919570427296E-178
-1.3906262835459549E-182
-4.642202303268691E-187
-1.3675741455153104E-191
-3.5554198312620615E-196
-8.157255943607827E-201
-1.6516213086571722E-205
-2.9511416502918853E-210
-4.653533271706114E-215
-6.475730717510313E-220
-7.952577836653644E-225
-8.618670265904414E-230
-8.243009355681419E-235
-6.957360538153589E-240
-5.182226802345229E-245
-3.406446029401075E-250
-1.9760585054395855E-255
-1.0116057159085606E-260
-4.570207727459131E-266
-1.8221066611243102E-271
-6.410986185520672E-277
-1.9906232678640737E-282
-5.454645124638615E-288
-1.3190374177890227E-293
-2.8148867058698325E-299
-5.301245467446092E-305
-8.8106530171326E-311
-1.2922647E-316
-1.63E-322
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:49>
-1.1204687992432406E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:48>
-1.7389856864575204E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:47>
-2.4049800899632384E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:46>
-2.9960156213690382E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:45>
-3.4373868535129375E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:44>
-3.774356298417509E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:43>
-4.166232072287645E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:42>
-4.7751518874352094E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:41>
-5.612068640574547E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:40>
-6.460766495744141E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:39>
-6.961750822333636E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:38>
-6.816779599486685E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:37>
-5.971384466414632E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:36>
-4.644695932513195E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:35>
-3.1970034081923323E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:34>
-1.9443565685740804E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:33>
-1.0443066523997937E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:32>
-4.959009403676318
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:31>
-2.1098317927512467
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:30>
-9.015803551896208E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:29>
-6.704537440356824E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:28>
-1.2141178920367532
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:27>
-2.751884122666279
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:26>
-5.776561294128592
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:25>
-1.0757712363050109E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:24>
-1.769001798730017E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:23>
-2.5672949484225363E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:22>
-3.288055984345236E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:21>
-3.716345868244769E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:20>
-3.706860747833714E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:19>
-3.262943951618107E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:18>
-2.534697575680857E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:17>
-1.7376242865473472E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:16>
-1.0512325495326595E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:15>
-5.6124813914808565
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:14>
-2.644382178103594
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:13>
-1.0995290852189323
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:12>
-4.034617940974365E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:11>
-1.3065056788173926E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:10>
-3.7336480847469086E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated
-197
-3.3465340102992245E-11
-4.087284152470355E-10
-4.405422980063138E-9
-4.1903817293997315E-8
-3.517489059057351E-7
-2.6057042189587864E-6
-1.7034550189250374E-5
-9.8276440284501E-5
-5.003585872102249E-4
-2.2481562447542788E-3
-8.914250161000456E-3
-3.1192941965531833E-2
-9.632545076555601E-2
-2.6250583171723746E-1
-6.313207372503895E-1
-1.3399060473206077
-2.509642338937771
-4.148226971944076
-6.050989266302963
-7.78938997493678
-8.848990022780773
-8.871502093208571
-7.848991003608371
-6.128355229282195
-4.222692316315094
-2.5678462142184597
-1.378664263966855
-6.560105707839494E-1
-2.864515546096576E-1
-1.4838563903653298E-1
-1.7945387851770794E-1
-4.0676300895492884E-1
-9.521468912495021E-1
-2.00407867126798
-3.730767271721558
-6.133253715440163
-8.907773532407086
-1.1444802605778557E1
-1.304716640514017E1
-1.3285300639250032E1
-1.2253257945512447E1
-1.0517161768438434E1
-8.773201057715553
-7.460520713479634
-6.595971178855057
-5.9045173355841625
-5.096250751077939
-4.070939873857867
-2.936866637067045
-1.8903575888924145
-1.081655127654888
-5.573980638457973E-1
-2.860590494450432E-1
-2.1978574050310948E-1
-3.4590186044779647E-1
-7.040840695049679E-1
-1.361416215506504
-2.348370213942313
-3.580710291068541
-4.821259334722355
-5.73621894750361
-6.04535223277782
-5.683895688123498
-4.863645653343704
-3.982342797003866
-3.433525377751688
-3.424991196498169
-3.8932913115647385
-4.5446718242239355
-4.999616927281176
-4.974335706532502
-4.407417178378544
-3.4641657103322183
-2.427966247180832
-1.560317521845458
-1.0152518004577864
-8.333245676994364E-1
-9.792092798160834E-1
-1.375960759740522
-1.9200121049086873
-2.4905825401542514
-2.967843773923931
-3.2563994497440905
-3.3017089828869155
-3.0957483668738113
-2.6774395588908786
-2.1289180016170883
-1.5604942464371492
-1.0817534409062095
-7.696069915416579E-1
-6.484284139594013E-1
-6.883771539429374E-1
-8.186978044298052E-1
-9.516615161825032E-1
-1.0132183116483924
-9.712053875726029E-1
-8.470874830426255E-1
-7.029475974606365E-1
-6.099061844140355E-1
-6.146232358899085E-1
-7.196243750084155E-1
-8.852111718755108E-1
-1.0517012545483342
-1.1712512367308028
-1.2305734955844831
-1.2483933079555303
-1.24930627630952
-1.2362760412539384
-1.1861908067504705
-1.0717514141587692
-8.887736663635784E-1
-6.648002047775822E-1
-4.4396000063766744E-1
-2.632197961586448E-1
-1.3814623348165275E-1
-6.408387982183435E-2
-2.6255090650856103E-2
-9.496507696042466E-3
-3.0318973116472744E-3
-8.543229512038267E-4
-2.1245401139667567E-4
-4.6626424628933676E-5
-9.03063083704228E-6
-1.5435477805415901E-6
-2.328287886108832E-7
-3.099325474968102E-8
-3.6409209026688136E-9
-3.7745803444201616E-10
-3.453340367371534E-11
-2.788196209590428E-12
-1.9866460250368865E-13
-1.2491967748212947E-14
-6.931933880895065E-16
-3.394619969151556E-17
-1.467037120593602E-18
-5.595053386554517E-20
-1.883131104150894E-21
-5.593325179983997E-23
-1.466130979352685E-24
-3.3914753282845917E-26
-6.9233732136210455E-28
-1.2472686732472206E-29
-1.9829669483431396E-31
-2.7821729654240113E-33
-3.444815500654939E-35
-3.764098649512653E-37
-3.629687341680151E-39
-3.088805960028434E-41
-2.3196647670026504E-43
-1.5373509316670133E-45
-8.991538214716967E-48
-4.640963610886069E-50
-2.113953946414704E-52
-8.497595812406628E-55
-3.01446196228524E-57
-9.437060428149567E-60
-2.6072150449652082E-62
-6.356677243205748E-65
-1.3677183007912545E-67
-2.597026283237412E-70
-4.351802943350241E-73
-6.43539617423262E-76
-8.398361106237367E-79
-9.672238348327226E-82
-9.83043250690536E-85
-8.817215414964699E-88
-6.979165008330854E-91
-4.87515773111911E-94
-3.0052947050742373E-97
-1.634928071595456E-100
-7.849164391536474E-104
-3.325533974050014E-107
-1.2434048092107842E-110
-4.102767308617687E-114
-1.1946877749781515E-117
-3.070047837707615E-121
-6.962241050338051E-125
-1.3933690454315828E-128
-2.460914077015513E-132
-3.835658490925734E-136
-5.275900598607553E-140
-6.404223298345326E-144
-6.860401253678336E-148
-6.485534274242102E-152
-5.410721614405236E-156
-3.983619140815266E-160
-2.5882940912674325E-164
-1.4840981411389198E-168
-7.50973844129079E-173
-3.3535145182437857E-177
-1.32156570593131E-181
-4.59611111548225E-186
-1.410605161651387E-190
-3.8206179123033746E-195
-9.132189945092155E-200
-1.9263245270144215E-204
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:12>
-4.113467055299613E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:159>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:11>
-8.395808395748199E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:158>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:10>
-1.354360692739616E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:9>
-7.980204659668411E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:8>
-1.8835833342118002E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:7>
-3.9234565120845944E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:6>
-7.212171435141122E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:5>
-1.1699746014974385E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:4>
-1.6749429554979555E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:3>
-2.1161029932271595E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:2>
-2.3593196054516106E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:1>
-2.321399817383495E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:0>
-2.0157019199902687E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:105>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence:6>
-1.6E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:104>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence:5>
-6.0E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:103>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence:4>
-1.06E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:102>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence:3>
-1.46E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:101>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence:2>
-1.56E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:100>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence:1>
-1.32E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence:0>
-1.2E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:120>
-0.0
-
-> <joelib2.feature.types.bondlabel.BondIsClosure>
-bond label
-versionID 553154319
-boolean 0,1
-boolean
-13
-0
-0
-0
-1
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:9>
-3.0721521542978497E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:8>
-6.837440621073701E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:7>
-1.3429430880912718E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:6>
-2.3277420001476405E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:5>
-3.56061708288279E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:4>
-4.806499411039413E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:3>
-5.7259257179331E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:2>
-6.019712081810803E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:1>
-5.584945299110605E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:0>
-4.572727503554508E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:100>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState>
-joelib2.feature.types.ConjElectroTopolState
-13
-7.754517925093809
-4.016012465403372
-2.3520792884999175
-2.2268967657571515
-2.0405728268450263
-2.036060878770259
-1.8598822830810693
-1.8530849190391627
-1.2501719422903181
-9.522019125691314E-1
-5.551135501058224E-1
-2.684567702990944E-1
-4.080861442182282E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:9>
-2.6656424443103704E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:8>
-6.292213997173622E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:7>
-1.3107451632225934E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:6>
-2.4096070927133086E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:5>
-3.9091955138907757E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:4>
-5.596825162288679E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:3>
-7.071463086518923E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:2>
-7.884787744780656E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:1>
-7.75861005054554E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:0>
-6.737379834263836E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:9>
-1.499395720713851E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:8>
-3.3372354484999375E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:7>
-6.554968698854356E-5
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:6>
-1.1362334995803113E-5
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:5>
-1.7381119672428103E-6
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:4>
-2.3463948849678491E-7
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:3>
-2.7953593783254658E-8
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:2>
-2.938917462952756E-9
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:1>
-2.7267813955728867E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:0>
-2.232679825334586E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:9>
-2.4980690190942885E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:8>
-5.559824377102483E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:7>
-1.0920207892205515E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:6>
-1.89284011783421E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:5>
-2.895410537730213E-6
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsPositive>
-joelib2.feature.types.atomlabel.AtomIsPositive
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:4>
-3.908585010290446E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:3>
-4.656313003542916E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:2>
-4.8952848024554575E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:1>
-4.5417889955946463E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:0>
-3.7186828134320703E-11
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:9>
-1.980326650469551
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:8>
-2.6978333931624534
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:7>
-2.8337176787058405
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:6>
-2.8527257216079307
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:5>
-3.0177745929974455
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:4>
-3.02215922460427
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:3>
-3.15024533388158
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:2>
-3.170869443259174
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:1>
-3.311840273683322
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:0>
-4.012233232517959
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsClockwise>
-joelib2.feature.types.atomlabel.AtomIsClockwise
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:195>
-9.363511295786866E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:194>
-4.4394143262220205E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:193>
-1.857487114667044E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:192>
-6.8586577262233046E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:191>
-2.234938830618035E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:190>
-6.426956227128623E-180
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:189>
-1.631016043373757E-175
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:188>
-3.652786709751412E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:187>
-7.219441226701313E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:186>
-1.2592038602825158E-162
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:185>
-1.938213872991932E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:184>
-2.6328161857398975E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:183>
-3.1561131936859766E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:182>
-3.3388567950667928E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:181>
-3.1171392532358523E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:180>
-2.5681938755449035E-138
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence>
-joelib2.feature.types.atomlabel.AtomHeavyValence
-7
-1.2E2
-1.32E2
-1.56E2
-1.46E2
-1.06E2
-6.0E1
-1.6E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:179>
-1.8672935535509886E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:178>
-1.1981483111597047E-130
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:177>
-6.784561007867553E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:176>
-3.3903623324039955E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:175>
-1.4951462180263547E-119
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:174>
-5.818813115443817E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:173>
-1.9984732595186965E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:172>
-6.057249520133049E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:171>
-1.6201893642781102E-105
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:170>
-3.824452574160533E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:9>
-2.3975811107811856E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:8>
-5.336064493912667E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:7>
-1.0480500558867057E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:6>
-1.8165868864029094E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:5>
-2.7787118805143407E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:4>
-3.7509740093056737E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:3>
-4.4684590853097784E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:2>
-4.697693851595175E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:1>
-4.358377350161956E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:0>
-3.568437883423551E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:169>
-7.966837751879676E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:168>
-1.4645892957246069E-95
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:167>
-2.376068346615637E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:166>
-3.401850250128362E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:165>
-4.298180458291068E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:164>
-4.792557020744438E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:163>
-4.715884090370619E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:162>
-4.095171987582842E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:161>
-3.138299296969151E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:160>
-2.122412346327751E-71
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:9>
-2.6966251850033245E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:8>
-5.8979895362470516E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:7>
-1.4689652008032172E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:6>
-1.513669716549285E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:5>
-1.665068584733568E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:4>
-1.7091266956773415E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:3>
-3.0594439343048385E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:2>
-3.081121594158628E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:1>
-1.0625372561652764
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:0>
-2.0326768465651868
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:159>
-1.2667133779468333E-68
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:158>
-6.671755790276192E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:157>
-3.101095318046695E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:156>
-1.27204735568592E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:155>
-4.6047349145765E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:154>
-1.4710220347606833E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:153>
-4.147122964718309E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:152>
-1.0317817389771823E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:151>
-2.265384641941674E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:150>
-4.389441412215108E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:149>
-7.505674935512026E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:148>
-1.1326179405496566E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:147>
-1.5083089622270523E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:146>
-1.7725984971175669E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:145>
-1.8384153266356955E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:144>
-1.68263561630283E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:143>
-1.3590946810852374E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:142>
-9.687741421172688E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:141>
-6.094085653771648E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:140>
-3.3830448842275583E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:139>
-1.6573726034592043E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:138>
-7.165487481121971E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:137>
-2.7339119142312475E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:136>
-9.205268992150801E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:135>
-2.7352790556339464E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:134>
-7.172655732927529E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:133>
-1.6598602435932962E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:132>
-3.3898169718692284E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:131>
-6.109338192020854E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:130>
-9.716844987960788E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:129>
-1.363859311844541E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:128>
-1.6893788931960716E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:127>
-1.8467059493995016E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:126>
-1.7814827858246646E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:125>
-1.5166267673219261E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:124>
-1.1394336005406763E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:123>
-7.554619145705913E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:122>
-4.42027644977827E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:121>
-2.2824417557107774E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:120>
-1.0400725012208876E-2
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated
-9.617361111111113E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:119>
-4.182554448774944E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:118>
-1.4843439513139306E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:117>
-4.6488355431709566E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:116>
-1.2849136998244215
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:115>
-3.1342289804907097
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:114>
-6.747269436421107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:113>
-1.2820143961527005E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:112>
-2.15019929332859E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:111>
-3.1841344469099283E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:110>
-4.165244156528044E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:99>
-1.4581055490528183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:98>
-1.6054055611312636
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:97>
-1.9941457472269961
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:96>
-2.4902731787492396
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:95>
-2.8965850501820425
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:94>
-3.0453377338919094
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:93>
-2.893258144656054
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:92>
-2.56772154226857
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsUnsaturated
-13
-1.3061703236869633
-1.1524668228980393
-1.1495488069122026
-1.0620673045223759
-8.559278701715411E-1
-8.518813667718664E-1
-7.055775244904758E-1
-2.4074814573567782E-1
-2.3048983465692152E-1
-6.238194192955014E-2
-9.36599566826956E-3
-1.0000000000000185E-3
-6.337707768872241E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:91>
-2.3408309319189864
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:90>
-2.548115649227619
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:109>
-4.8176923938310225E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:108>
-4.936246123587401E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:107>
-4.496565364770941E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:106>
-3.66653419935966E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:105>
-2.709533661642766E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:104>
-1.8528976504726554E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:103>
-1.2101516431135927E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:102>
-7.884648391970185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:101>
-5.462710254592718
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:100>
-4.459320169245988
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:89>
-3.4841746097907778
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:88>
-5.298778295850992
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:87>
-7.916095788360361
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:86>
-1.101368687416198E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:85>
-1.4088802459409909E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:84>
-1.6588827184147807E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:83>
-1.8041646428648377E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:82>
-1.814628658803765E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:81>
-1.683828639978701E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:80>
-1.4341891716704161E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass:6>
-2.465384052950212E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass:5>
-3.844408612652911E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass:4>
-5.445337018108417E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass:3>
-5.382849477106327E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass:2>
-5.926593739890293E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass:1>
-4.2298656030065795E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass:0>
-4.644497943936221E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:79>
-1.116644433476293E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:78>
-7.999111403323149
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:77>
-5.52866157958929
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:76>
-4.302285736604259
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:75>
-4.6669645342083665
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:74>
-6.732280661652597
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:73>
-1.026749152927016E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:72>
-1.4573144456892548E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:71>
-1.851646004825571E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:70>
-2.0887588579021504E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:69>
-2.09796373363619E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:68>
-1.9037791605021102E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:67>
-1.6237273167994477E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:66>
-1.4153147088593832E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:65>
-1.4007150940701381E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:64>
-1.607469983459733E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:63>
-1.9522947817596208E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:62>
-2.27639759943227E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:61>
-2.419170429543151E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:60>
-2.2947947719189973E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:59>
-1.9285569702898265E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:58>
-1.4322699573970356E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:57>
-9.39362636490372
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:56>
-5.44755878067039
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:55>
-2.8242694071569745
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:54>
-1.4100116783194427
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:53>
-9.554128089912604E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:52>
-1.3381564525894836
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:51>
-2.664658759924061
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:50>
-5.188573688479069
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence>
-joelib2.feature.types.atomlabel.AtomHeteroValence
-13
-3.049240645337208
-2.2561677339196837
-2.165672328794767
-2.043104094185834
-1.9369838683720524
-1.8342901124829858
-1.730403973448595
-1.235761971774888
-1.229556875171963
-9.993504533859282E-1
-9.990000000000006E-1
-7.61117588164862E-1
-7.593503549612397E-1
-
-> <joelib2.feature.types.LogP>
--2.4600000000000177E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:49>
-9.070909508652518
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:48>
-1.4088883902400296E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:47>
-1.9515345654164616E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:46>
-2.4392845304157994E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:45>
-2.8174772830991444E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:44>
-3.130579496670833E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:43>
-3.5144995844982894E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:42>
-4.101003726120267E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:41>
-4.8873922780509E1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.ConjElectroTopolState>
-joelib2.feature.types.ConjElectroTopolState
-197
-9.17794627064275E-11
-1.120993540808622E-9
-1.2082975690610549E-8
-1.1493647817978031E-7
-9.648394706613693E-7
-7.1476854174404505E-6
-4.672926938963641E-5
-2.6960363533209725E-4
-1.3727001756135354E-3
-6.167921345241612E-3
-2.445767427237507E-2
-8.558638419924097E-2
-2.643062259719043E-1
-7.203163957356458E-1
-1.7324168506344704
-3.677008981524909
-6.887318614276782
-1.1384628156569596E1
-1.660736453266816E1
-2.137941311062936E1
-2.428868667513716E1
-2.4351486794015063E1
-2.15456780205246E1
-1.6823192903622797E1
-1.1592403729024246E1
-7.0499479034735195
-3.7864592729621633
-1.8072301612945274
-8.105184209624414E-1
-4.9092918406872355E-1
-7.490106634998228E-1
-1.8110536931452177
-4.27391492730668
-9.004496031992398
-1.6766855814593033E1
-2.757220674466066E1
-4.006781967503217E1
-5.154140754731062E1
-5.891125435004888E1
-6.0326719037032E1
-5.630188765140665E1
-4.94341698147534E1
-4.2796053679010875E1
-3.81495717587251E1
-3.524144978714073E1
-3.252294533866796E1
-2.855506703331979E1
-2.3004057600569805E1
-1.6660772425963906E1
-1.0741719845107598E1
-6.146090309178205
-3.149680990881272
-1.5578488308789966
-1.0514857927484587
-1.467550701095165
-2.8955860909368387
-5.572147777153831
-9.606101744866727
-1.4649366045402664E1
-1.9738238105168676E1
-2.3531422640849065E1
-2.4945138840580714E1
-2.384904647271168E1
-2.1346579311221472E1
-1.938883498908621E1
-1.9879736110992397E1
-2.370376793330865E1
-3.013776403527345E1
-3.697881974299955E1
-4.1450547154629E1
-4.152131355083529E1
-3.690839297432336E1
-2.9153912546279802E1
-2.079261042873503E1
-1.4255816059029277E1
-1.1190923804463925E1
-1.235411386146635E1
-1.7738561863146135E1
-2.659566760745736E1
-3.738375141710447E1
-4.7945031712319654E1
-5.6050567387999635E1
-6.006501471847855E1
-5.934125449106201E1
-5.421554785125669E1
-4.5785721066899015E1
-3.5657280590197736E1
-2.564710458342828E1
-1.738910267163411E1
-1.1935830351336767E1
-9.534426268796796
-9.653127337757917
-1.1205312170950252E1
-1.2898468798636385E1
-1.3648353110941793E1
-1.2939849553784681E1
-1.0959386713238821E1
-8.41000385085655
-6.122840712377621
-4.711301486400577
-4.459320169245988
-5.462710254592718
-7.884648391970185
-1.2101516431135927E1
-1.8528976504726554E1
-2.709533661642766E1
-3.66653419935966E1
-4.496565364770941E1
-4.936246123587401E1
-4.8176923938310225E1
-4.165244156528044E1
-3.1841344469099283E1
-2.15019929332859E1
-1.2820143961527005E1
-6.747269436421107
-3.1342289804907097
-1.2849136998244215
-4.6488355431709566E-1
-1.4843439513139306E-1
-4.182554448774944E-2
-1.0400725012208876E-2
-2.2824417557107774E-3
-4.42027644977827E-4
-7.554619145705913E-5
-1.1394336005406763E-5
-1.5166267673219261E-6
-1.7814827858246646E-7
-1.8467059493995016E-8
-1.6893788931960716E-9
-1.363859311844541E-10
-9.716844987960788E-12
-6.109338192020854E-13
-3.3898169718692284E-14
-1.6598602435932962E-15
-7.172655732927529E-17
-2.7352790556339464E-18
-9.205268992150801E-20
-2.7339119142312475E-21
-7.165487481121971E-23
-1.6573726034592043E-24
-3.3830448842275583E-26
-6.094085653771648E-28
-9.687741421172688E-30
-1.3590946810852374E-31
-1.68263561630283E-33
-1.8384153266356955E-35
-1.7725984971175669E-37
-1.5083089622270523E-39
-1.1326179405496566E-41
-7.505674935512026E-44
-4.389441412215108E-46
-2.265384641941674E-48
-1.0317817389771823E-50
-4.147122964718309E-53
-1.4710220347606833E-55
-4.6047349145765E-58
-1.27204735568592E-60
-3.101095318046695E-63
-6.671755790276192E-66
-1.2667133779468333E-68
-2.122412346327751E-71
-3.138299296969151E-74
-4.095171987582842E-77
-4.715884090370619E-80
-4.792557020744438E-83
-4.298180458291068E-86
-3.401850250128362E-89
-2.376068346615637E-92
-1.4645892957246069E-95
-7.966837751879676E-99
-3.824452574160533E-102
-1.6201893642781102E-105
-6.057249520133049E-109
-1.9984732595186965E-112
-5.818813115443817E-116
-1.4951462180263547E-119
-3.3903623324039955E-123
-6.784561007867553E-127
-1.1981483111597047E-130
-1.8672935535509886E-134
-2.5681938755449035E-138
-3.1171392532358523E-142
-3.3388567950667928E-146
-3.1561131936859766E-150
-2.6328161857398975E-154
-1.938213872991932E-158
-1.2592038602825158E-162
-7.219441226701313E-167
-3.652786709751412E-171
-1.631016043373757E-175
-6.426956227128623E-180
-2.234938830618035E-184
-6.8586577262233046E-189
-1.857487114667044E-193
-4.4394143262220205E-198
-9.363511295786866E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:40>
-5.6742486895595256E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:9>
-1.6482954384749633E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:8>
-3.6684437977892344E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:7>
-7.205130931146998E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:6>
-1.2488638043881773E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:39>
-6.141125000950011E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:5>
-1.9102995545463464E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:38>
-6.025912328614093E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:4>
-2.57870144913905E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:37>
-5.283787160187424E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:3>
-3.071947918382453E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:36>
-4.1117709901158285E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:2>
-3.229533744443143E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:35>
-2.8308371090472477E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:1>
-2.996256569141998E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:34>
-1.721886766645043E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:0>
-2.4531910179400535E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:33>
-9.249337132674528
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:32>
-4.394217412132933
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:31>
-1.8767179631552482
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:30>
-8.26248541250467E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling>
-joelib2.feature.types.atomlabel.AtomENPauling
-13
-3.5576947141836666
-3.5521713524150003
-3.507176296389558
-3.499161821626497
-2.805329880123952
-2.6618741154972185
-2.6453295907162286
-2.5839580839574814
-2.4588653294470038
-2.3645639307260375
-2.347213377713061
-2.3240304223050585
-2.192631084899241
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:29>
-6.788129995845341E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:28>
-1.3057336603825882
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:27>
-2.9886368851899716
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:26>
-6.280515119114678
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:25>
-1.1697803073673157E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:24>
-1.923649097887623E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:23>
-2.7917835230672654E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:22>
-3.575634039363945E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:21>
-4.041455657924275E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:20>
-4.031213433001961E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:19>
-3.548517599753832E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:18>
-2.7565846209053262E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:17>
-1.8897697298407046E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:16>
-1.1432985206971283E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:15>
-6.104127395050731
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:14>
-2.8760784648178297
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:13>
-1.1958895352760437
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:12>
-4.38828267147945E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:11>
-1.4210564109529847E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:10>
-4.061077108092855E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.GraphPotentials>
-joelib2.feature.types.GraphPotentials
-197
-8.076227088992277E-11
-9.864034213801436E-10
-1.063197170030141E-8
-1.0113145323672757E-7
-8.489299939344858E-7
-6.288842268846124E-6
-4.111333628037777E-5
-2.3719631231719707E-4
-1.2076646083774873E-3
-5.426226768888919E-3
-2.151605937007574E-2
-7.529059382642393E-2
-2.3250479028161616E-1
-6.336308030383475E-1
-1.523890818328399
-3.234332145152524
-6.0579903321903705
-1.0013496002364544E1
-1.4606833393163543E1
-1.8803539930856363E1
-2.136172658077216E1
-2.1416390836379676E1
-1.8948264265407506E1
-1.4794694302977689E1
-1.0194309707434272E1
-6.199295926884174
-3.328312766841153
-1.5832499244516045
-6.894391364243384E-1
-3.507931626076004E-1
-4.103725629672571E-1
-9.200882062714729E-1
-2.150733777385513
-4.52635383098729
-8.426653779096984
-1.3854961620760788E1
-2.012817983051909E1
-2.587653937315791E1
-2.9538709238989004E1
-3.0165168755665302E1
-2.799202458430306E1
-2.4311711948580076E1
-2.0682156377775332E1
-1.804064503505207E1
-1.6340352444972723E1
-1.4879375924805196E1
-1.296773722859891E1
-1.040906558344028E1
-7.526365766001193
-4.849383494986134
-2.7757306992688373
-1.4293243968498919
-7.292520019731826E-1
-5.49533613515986E-1
-8.509821625214158E-1
-1.7254043382937683
-3.334305140764972
-5.75115714949266
-8.76936119219883
-1.1808273411846564E1
-1.4051306876604013E1
-1.4814508233760705E1
-1.3944426743718777E1
-1.196896297138538E1
-9.874880152788123
-8.637542020364712
-8.76729597051761
-1.0090698609094161E1
-1.1849221453473394E1
-1.3065590299348386E1
-1.301088889495979E1
-1.1534057401921348E1
-9.075467455583857
-6.386921471559657
-4.169985364147546
-2.8544926311494674
-2.579292069670369
-3.278285779377028
-4.751805880603488
-6.6920538269706835
-8.709900778573848
-1.0402076239006819E1
-1.1438331825518725E1
-1.1623204128916909E1
-1.092014513808203E1
-9.457035774670542
-7.514747968288892
-5.472409221949804
-3.7025516205355724
-2.459495192157304
-1.8187406824663466
-1.6868957943761582
-1.8597542599024413
-2.0989633354822397
-2.209110363079243
-2.0975406008735136
-1.793466050404201
-1.4147489602498067
-1.100089287799147
-9.443105634266532E-1
-9.674828834998862E-1
-1.1255316985474948
-1.3497658944201183
-1.5911230098075086
-1.8413198321936937
-2.114239740901794
-2.400209321744741
-2.6339757562725725
-2.712653808101373
-2.557582968007591
-2.171633772862905
-1.6448090905551966
-1.10551420366563
-6.575888534476328E-1
-3.456849541753002E-1
-1.6048500347274697E-1
-6.577493948286636E-2
-2.3794672611878325E-2
-7.597182582891697E-3
-2.1407153517998727E-3
-5.323395357677667E-4
-1.1682529147739813E-4
-2.262563709388388E-5
-3.867045320784306E-6
-5.832725766787398E-7
-7.763854316503401E-8
-9.120036061495565E-9
-9.454291942698865E-10
-8.649175226259012E-11
-6.982864178777304E-12
-4.975144460497396E-13
-3.1281746536974786E-14
-1.7357592311492327E-15
-8.499652428357859E-17
-3.673043243525041E-18
-1.4007612121361372E-19
-4.7142799022055444E-21
-1.4001669186630904E-22
-3.669927218709771E-24
-8.488838699655933E-26
-1.7328154131568145E-27
-3.121544381773474E-29
-4.962493109516136E-31
-6.962152154428053E-33
-8.619861639282835E-35
-9.41825121458142E-37
-9.081413205819897E-39
-7.727691815121241E-41
-5.8030904797033876E-43
-3.845759141402477E-45
-2.249147880265126E-47
-1.1608260135790295E-49
-5.2872451032978585E-52
-2.1252251482049268E-54
-7.538651030264932E-57
-2.359910455917971E-59
-6.51944461065755E-62
-1.5894207052586697E-64
-3.419639488507944E-67
-6.492844047730279E-70
-1.0879346543361832E-72
-1.6087325186907258E-75
-2.0993171880686642E-78
-2.4176057134406776E-81
-2.457005202437086E-84
-2.2036360557852767E-87
-1.7441621361034237E-90
-1.2182797615161838E-93
-7.509662095816245E-97
-4.085140080707427E-100
-1.961131436464484E-103
-8.308442917939552E-107
-3.106316978378852E-110
-1.0249084914809153E-113
-2.9842664956661817E-117
-7.668374349890701E-121
-1.738930398300634E-124
-3.479960256147136E-128
-6.145816080569806E-132
-9.578511517614829E-136
-1.3174364742518943E-139
-1.5990959789975938E-143
-1.7129022124098999E-147
-1.6192123227551763E-151
-1.3507911954267048E-155
-9.944565967716458E-160
-6.460953802616072E-164
-3.704423489531562E-168
-1.8743807436815126E-172
-8.36966719474627E-177
-3.298160269350086E-181
-1.1469606358896666E-185
-3.5199659402469655E-190
-9.533263569715326E-195
-2.2785466800363722E-199
-4.8060407763709275E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:70>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen>
-joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen
-6.284027777777779E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:52>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomInDonAcc>
-atom label
-versionID 2884365
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative>
-joelib2.feature.types.atomlabel.AtomIsNegative
-7
-2.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:45>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomENPauling>
-atom label
-versionID -1218192986
-64-bit floating point IEEE 754
-double
-13
-2.5
-2.5
-2.5
-2.5
-2.5
-2.5
-2.5
-3.5
-2.5
-3.5
-2.5
-3.5
-3.5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:3>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:49>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:48>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:28>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:27>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomValence>
-joelib2.feature.types.atomlabel.AtomValence
-1.6284027777777776
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:26>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:23>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:12>
-1.3836706636982063
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:22>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:11>
-1.4784152906337875
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:21>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor:6>
-4.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:10>
-1.603072982873937
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:20>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:19>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor:4>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:18>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:17>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor:2>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:16>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:15>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor:0>
-8.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:10>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom>
-joelib2.feature.types.atomlabel.AtomIsHeteroatom
-13
-1.0576947141836663
-1.0521713524150003
-1.007176296389558
-9.991618216264953E-1
-3.0736891510075914E-1
-3.05329880123951E-1
-1.75969577694941E-1
-1.6187411549721797E-1
-1.5278662228693965E-1
-1.4532959071622797E-1
-1.354360692739616E-1
-8.395808395748199E-2
-4.113467055299613E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:9>
-9.522019125691314E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:8>
-1.2501719422903181
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:7>
-1.8530849190391627
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:6>
-1.8598822830810693
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:5>
-2.036060878770259
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:4>
-2.0405728268450263
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:3>
-2.2268967657571515
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:2>
-2.3520792884999175
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:1>
-4.016012465403372
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:0>
-7.754517925093809
-
-> <joelib2.feature.types.atomlabel.AtomIsAromaticNOxide>
-atom label
-versionID -1686946953
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:9>
-7.980204659668411E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:8>
-1.8835833342118002E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:7>
-3.9234565120845944E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:6>
-7.212171435141122E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:5>
-1.1699746014974385E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:4>
-1.6749429554979555E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:3>
-2.1161029932271595E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:2>
-2.3593196054516106E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:1>
-2.321399817383495E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:0>
-2.0157019199902687E-40
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance:6>
-8.0E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance:5>
-1.76E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance:4>
-2.36E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance:3>
-2.76E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance:2>
-2.88E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance:1>
-2.52E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance:0>
-2.72E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState>
-joelib2.feature.types.ElectrotopologicalState
-13
-3.9791913990779095
-3.9372754690768783
-2.3322111396332126
-2.215109648108169
-2.0644959662290012
-2.0518270279796886
-2.0314269263703246
-1.834450708820238
-1.4331290991488883
-1.2096955865933576
-1.1687035520306854
-1.0257387424382256
-8.834114011600895E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials:6>
-9.88047971836837
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials:5>
-2.5112381895792957E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials:4>
-3.949524277070988E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials:3>
-5.085369030842089E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials:2>
-5.445433250331274E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials:1>
-4.345287602008273E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials:0>
-3.9089422305199435E1
-
-> <joelib2.feature.types.atomlabel.AtomFreeElectronsCount>
-atom label
-versionID 375558304
-32-bit integer
-int
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence:6>
-1.6E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence:5>
-3.6E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence:4>
-6.6E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence:3>
-9.0E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence:2>
-1.12E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence:1>
-8.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence:0>
-7.8E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity>
-joelib2.feature.types.atomlabel.AtomElectronAffinity
-13
-1.6383790293442464
-1.6271449630968076
-1.5669587714601236
-1.4883272573893918
-1.461823838357577
-1.414813660004981
-1.3829233533100804
-1.2969662990119366
-1.1525318225136005
-1.110204384899753
-1.0651658147932637
-1.061810562292755
-9.439502091932143E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing>
-joelib2.feature.types.atomlabel.AtomInRing
-13
-1.3060391062202523
-1.1522952847024863
-1.1494871426042759
-8.56111800745939E-1
-8.519533004122977E-1
-7.056957428016035E-1
-2.574068954932454E-1
-2.5709739111883334E-1
-2.407478197607539E-1
-2.3004151196437547E-1
-9.53996150605844E-3
-9.99999999999946E-4
-6.456125588312695E-4
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount
-197
-1.114700322128601E-11
-1.3614858384057598E-10
-1.4675108508027807E-9
-1.3959269918288938E-8
-1.1718102155072068E-7
-8.680905841411923E-7
-5.675263135231155E-6
-3.274312683954498E-5
-1.6671224099154496E-4
-7.490796854835663E-4
-2.970309748121279E-3
-1.0394142166526088E-2
-3.209879696622157E-2
-8.747864550307517E-2
-2.1039166720884186E-1
-4.465480645391765E-1
-8.36413586220612E-1
-1.3825700252494724
-2.01681650259637
-2.596323634060382
-2.949609057884151
-2.9572175988597165
-2.616467282163146
-2.0429636254491554
-1.4077326145922997
-8.560567059805838E-1
-4.5950356479292087E-1
-2.180938227164396E-1
-9.304024298554184E-2
-4.089074740376396E-2
-3.3487155614287355E-2
-6.426736345775981E-2
-1.4691489394755872E-1
-3.084371583692601E-1
-5.740887671926868E-1
-9.439950250994802E-1
-1.3718151395149336
-1.7647970817282064
-2.0176870035880596
-2.0675216889943577
-1.9323382220140997
-1.70129862647575
-1.4793181869059744
-1.3257592549149977
-1.230492918046804
-1.139137718539399
-1.0018558984319506
-8.077442573806048E-1
-5.851914823948348E-1
-3.772301611302324E-1
-2.153889434616311E-1
-1.0870768247568179E-1
-4.845316559451233E-2
-1.9065001075054468E-2
-6.621751919062925E-3
-2.034563322536454E-3
-5.79431595651356E-4
-2.8726413786713776E-4
-7.332507077395133E-4
-2.8177412126085574E-3
-9.894204968471435E-3
-3.071095658153214E-2
-8.413032439881335E-2
-2.0338856843019643E-1
-4.3392410695299444E-1
-8.169852397501091E-1
-1.3574624725828839
-1.9904654514318942
-2.5756962482084345
-2.9413576599679474
-2.964245829747146
-2.636293678640858
-2.0691241458492797
-1.4331528083469134
-8.760151944912614E-1
-4.7254586713663826E-1
-2.2495181216187565E-1
-9.450360223118744E-2
-3.5036735973821606E-2
-1.1465187070626711E-2
-3.3222239260671813E-3
-9.111553879479878E-4
-5.164298777975566E-4
-1.4277883447178527E-3
-5.225459895085609E-3
-1.729133695519848E-2
-5.055267702384128E-2
-1.3043580345275108E-1
-2.970062924066476E-1
-5.968338255547191E-1
-1.0584529005268093
-1.6567398261653068
-2.289311289675606
-2.7946814839264977
-3.020372393716087
-2.908167312417939
-2.5399024100934358
-2.1085430373261667
-1.8296602274260074
-1.8438596897840553
-2.158871606316753
-2.655633312422973
-3.1551037396494475
-3.5137537076917025
-3.6917204865234536
-3.7451799238479233
-3.7479188289272214
-3.708828123761731
-3.5585724202514064
-3.2152542424763078
-2.6663209990907353
-1.9944006143327464
-1.3318800019130024
-7.896593884759345E-1
-4.144387004449583E-1
-1.9225163946550303E-1
-7.876527195256831E-2
-2.8489523088127397E-2
-9.095691934941821E-3
-2.5629688536114798E-3
-6.37362034190027E-4
-1.3987927388680102E-4
-2.7091892511126842E-5
-4.630643341624771E-6
-6.984863658326496E-7
-9.297976424904307E-8
-1.092276270800644E-8
-1.1323741033260483E-9
-1.0360021102114603E-10
-8.364588628771285E-12
-5.959938075110659E-13
-3.7475903244638844E-14
-2.0795801642685194E-15
-1.0183859907454668E-16
-4.401111361780807E-18
-1.6785160159663553E-19
-5.6493933124526816E-21
-1.6779975539951991E-22
-4.3983929380580546E-24
-1.0174425984853775E-25
-2.0770119640863134E-27
-3.741806019741662E-29
-5.9489008450294185E-31
-8.346518896272034E-33
-1.0334446501964815E-34
-1.129229594853796E-36
-1.0889062025040453E-38
-9.266417880085302E-41
-6.958994301007951E-43
-4.6120527950010394E-45
-2.69746146441509E-47
-1.3922890832658208E-49
-6.3418618392441126E-52
-2.5492787437219885E-54
-9.04338588685572E-57
-2.83111812844487E-59
-7.821645134895626E-62
-1.9070031729617242E-64
-4.1031549023737635E-67
-7.791078849712236E-70
-1.3055408830050722E-72
-1.9306188522697863E-75
-2.51950833187121E-78
-2.9016715044981677E-81
-2.949129752071608E-84
-2.6451646244894096E-87
-2.0937495024992563E-90
-1.462547319335733E-93
-9.015884115222712E-97
-4.904784214786367E-100
-2.3547493174609423E-103
-9.976601922150043E-107
-3.7302144276323527E-110
-1.2308301925853063E-113
-3.5840633249344545E-117
-9.210143513122845E-121
-2.0886723151014152E-124
-4.180107136294748E-128
-7.382742231046539E-132
-1.1506975472777202E-135
-1.582770179582266E-139
-1.9212669895035977E-143
-2.058120376103501E-147
-1.9456602822726308E-151
-1.6232164843215708E-155
-1.1950857422445796E-159
-7.764882273802298E-164
-4.452294423416759E-168
-2.252921532387237E-172
-1.0060543554731357E-176
-3.96469711779393E-181
-1.378833334644675E-185
-4.231815484954161E-190
-1.1461853736910124E-194
-2.7396569835276465E-199
-5.778973581043264E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInDonor>
-joelib2.feature.types.atomlabel.AtomInDonor
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount
-8.367361111111113E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment:6>
-8.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment:5>
-1.8E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment:4>
-2.0E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment:3>
-2.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment:2>
-2.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment:1>
-2.0E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment:0>
-2.2E1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsPhosphorus>
-joelib2.feature.types.atomlabel.AtomIsPhosphorus
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.TopologicalDiameter>
-6
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomBondOrderSum>
-joelib2.feature.types.atomlabel.AtomBondOrderSum
-197
-4.572727503554508E-10
-5.584945299110605E-9
-6.019712081810803E-8
-5.7259257179331E-7
-4.806499411039413E-6
-3.56061708288279E-5
-2.3277420001476405E-4
-1.3429430880912718E-3
-6.837440621073701E-3
-3.0721521542978497E-2
-1.2181620581127E-1
-4.2626591760472465E-1
-1.3163438382469101
-3.5873295414692348
-8.62752838722314
-1.831111178237749E1
-3.429700720507671E1
-5.6690583806799786E1
-8.269491937527587E1
-1.064534940942525E2
-1.209356122264878E2
-1.2124440051708757E2
-1.0727101477357883E2
-8.375610736184906E1
-5.7711942633192635E1
-3.509507576657459E1
-1.884127887644844E1
-8.95965697602778
-3.890048157493193
-1.940947095828783
-2.185307313084683
-4.835342848747191
-1.1283042170016548E1
-2.3741420616276372E1
-4.4198868571856195E1
-7.267408644544042E1
-1.0559088161542829E2
-1.35781357856859E2
-1.550887429819782E2
-1.5858315262683158E2
-1.4756020860406323E2
-1.288316889759719E2
-1.1053374599031866E2
-9.745149598054945E1
-8.913642314651379E1
-8.171462783667825E1
-7.148361013028268E1
-5.748525209358299E1
-4.160071605686146E1
-2.6813931177183107E1
-1.5348334120296613E1
-7.895726139596006
-4.0023872567650915
-2.9508494618961705
-4.483931423562483
-9.048746948767736
-1.7473859024354393E1
-3.0136639530451642E1
-4.595194565199787E1
-6.187724872611048E1
-7.363621978600108E1
-7.765210470583828E1
-7.313626286785909E1
-6.288202143670239E1
-5.209705345236984E1
-4.592587599503049E1
-4.704671340306666E1
-5.449785753862519E1
-6.419020059615224E1
-7.086245134559384E1
-7.059362504261142E1
-6.25827531395088E1
-4.9221113200821875E1
-3.457067757701607E1
-2.2397069513560343E1
-1.496760101174048E1
-1.2964246982137224E1
-1.5994305555780976E1
-2.3035553659123455E1
-3.260549837261675E1
-4.2865559112141575E1
-5.186837428425637E1
-5.790114792046602E1
-5.977041254350303E1
-5.700228813610938E1
-5.001156081688283E1
-4.0152894483109776E1
-2.945078048813788E1
-1.9983490278540348E1
-1.3211535189657502E1
-9.609766659373399
-8.718296150961214
-9.471668037918871
-1.0621408720793973E1
-1.1142183336335455E1
-1.0533173199787619E1
-8.905932684603338
-6.810986096200025
-4.902217368127211
-3.6331777452922096
-3.1306859703555876
-3.259318348955992
-3.7903199600455197
-4.5608211518889705
-5.530738646515759
-6.704102946694408
-7.976559702141257
-9.047758189132109
-9.508343521947362
-9.066829457629655
-7.745116763457314
-5.884514089933598
-3.961403425504538
-2.358233409795397
-1.240184139584053
-5.758710196768313E-1
-2.3604331069512663E-1
-8.539431245889068E-2
-2.726518226880917E-2
-7.68273188466163E-3
-1.9104844495208286E-3
-4.192646428788563E-4
-8.119850483457856E-5
-1.3877842623272472E-5
-2.0931943292714175E-6
-2.7861889835171065E-7
-3.2728409704995986E-8
-3.392754905546217E-9
-3.1037968813914377E-10
-2.5058051873168676E-11
-1.7853136028519898E-12
-1.1225221484312949E-13
-6.2285723909217474E-15
-3.0499681608704826E-16
-1.3179996239261458E-17
-5.0263005980642855E-19
-1.6915888764244258E-20
-5.024054872759531E-22
-1.316822135813751E-23
-3.0458818538236545E-25
-6.2174482544748755E-27
-1.1200166947246E-28
-1.780532903855579E-30
-2.4979785344228387E-32
-3.092719917163154E-34
-3.3791359998591426E-36
-3.258246533497189E-38
-2.772524569158767E-40
-2.0819967907180972E-42
-1.379742045228396E-44
-8.069171255558161E-47
-4.1645986836220705E-49
-1.8968394483425715E-51
-7.62432111635042E-54
-2.7044874874317777E-56
-8.466072132021293E-59
-2.338794926811647E-61
-5.7018463843668946E-64
-1.2267387190664083E-66
-2.329173412906682E-69
-3.9026963837252894E-72
-5.770864785910192E-75
-7.530611136655117E-78
-8.67226892020243E-81
-8.813500665600262E-84
-7.904553397004867E-87
-6.256326774071286E-90
-4.369932229058401E-93
-2.69366243692603E-96
-1.465294195402125E-99
-7.034280448130124E-103
-2.980078606983105E-106
-1.1141635627664957E-109
-3.676066622530408E-113
-1.0703627501769912E-116
-2.7503742330351254E-120
-6.2368569827901065E-124
-1.2481103105438432E-127
-2.204211922717581E-131
-3.435317757410565E-135
-4.724911432960416E-139
-5.735002623546264E-143
-6.143088336189667E-147
-5.8070169103828345E-151
-4.844317639020882E-155
-3.566361179147747E-159
-2.3170277034822478E-163
-1.3284656211755618E-167
-6.721753844864502E-172
-3.0014290343774468E-176
-1.182733084013755E-180
-4.112998981808787E-185
-1.2622449722798064E-189
-3.4185496182960685E-194
-8.170588095507326E-199
-1.7233676518413914E-203
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:195>
-5.327928675963318E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:194>
-2.5260505382377677E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:193>
-1.0569120717053665E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:192>
-3.902553556578769E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:191>
-1.2716631180735428E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:190>
-3.656861143979922E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:189>
-9.280215354776319E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:188>
-2.078360258581143E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:187>
-4.1076818092265685E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:186>
-7.164501046050661E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:185>
-1.1027785153297658E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:184>
-1.4979724733037694E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:183>
-1.795694943053641E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:182>
-1.8996538700612437E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:181>
-1.7734934311072866E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:180>
-1.4611603613029593E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:179>
-1.0623787378491263E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:178>
-6.816697920596239E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:177>
-3.859952121498642E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:176>
-1.9288700823732396E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:175>
-8.506232061752686E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:174>
-3.310431964110046E-116
-
-> <joelib2.feature.types.ConjElectroTopolState>
-atom label
-?
-64-bit floating point IEEE 754
-double
-13
-2.0785698275632507
-2.1336364831698527
-3.628966904818991E-1
-4.7476281551801414E-1
-2.1476054212921
-2.092990242521588
-4.900300352140907E-2
-9.674537037037036E-1
-1.25
-4.0
-1.8333333333333333
-2.0300925925925926
-7.748788275498572
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:173>
-1.136960291286572E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:172>
-3.4460305066680146E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:171>
-9.217351063831952E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:170>
-2.175736664626074E-102
-
-> <joelib2.feature.types.count.HBD2>
-1
-
-> <joelib2.feature.types.count.HBD1>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:169>
-4.532311202012793E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:168>
-8.331943271096618E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:167>
-1.351717937184865E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:166>
-1.9352587502091893E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:165>
-2.4451482353062878E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:164>
-2.7263683826610957E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:163>
-2.6827306473223446E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:162>
-2.329607710087718E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:161>
-1.7852609670832805E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:160>
-1.2073517466779991E-71
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:12>
-4.113467055299613E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:11>
-8.395808395748199E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:10>
-1.354360692739616E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:159>
-7.205748668551036E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:158>
-3.795225592440145E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:157>
-1.7640434260059885E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:156>
-7.235926363270873E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:155>
-2.6193419320854447E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:154>
-8.367648773440417E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:153>
-2.3589996707167833E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:152>
-5.86901890181222E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:151>
-1.2885946577341966E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:150>
-2.49678033541302E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:149>
-4.269308462328734E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:148>
-6.442403523138356E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:147>
-8.57929306373203E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:146>
-1.008250099258798E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:145>
-1.0456786329942751E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:144>
-9.570648907224327E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:143>
-7.730324517660542E-32
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:142>
-5.510198668045875E-30
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:141>
-3.4661709598919233E-28
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:140>
-1.9241808655493173E-26
-
-> <joelib2.feature.types.count.AcidicGroups>
-1
-
-> <joelib2.feature.types.count.HBA2>
-4
-
-> <joelib2.feature.types.count.HBA1>
-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:99>
-9.443105634266532E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:98>
-1.100089287799147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:97>
-1.4147489602498067
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:96>
-1.793466050404201
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:95>
-2.0975406008735136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:94>
-2.209110363079243
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:93>
-2.0989633354822397
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:92>
-1.8597542599024413
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:91>
-1.6868957943761582
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:90>
-1.8187406824663466
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:139>
-9.426598160267529E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:138>
-4.075466121000501E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:137>
-1.5549369026024018E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:136>
-5.235539545936327E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:135>
-1.555690889710121E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:134>
-4.079419457293869E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:133>
-9.440317654656515E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:132>
-1.9279157158798626E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:131>
-3.474582836608252E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:130>
-5.526249488884653E-12
-
-> <joelib2.feature.types.count.BasicGroups>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:89>
-2.459495192157304
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:88>
-3.7025516205355724
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:87>
-5.472409221949804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:86>
-7.514747968288892
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:85>
-9.457035774670542
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:84>
-1.092014513808203E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:83>
-1.1623204128916909E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:82>
-1.1438331825518725E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:81>
-1.0402076239006819E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:80>
-8.709900778573848
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:129>
-7.756601817129487E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:128>
-9.60783865902673E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:127>
-1.0502509980417924E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:126>
-1.0131499070959273E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:125>
-8.625167417330586E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:124>
-6.479994016303682E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:123>
-4.296303743782964E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:122>
-2.5137886592866446E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:121>
-1.2980044368064191E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:120>
-5.914767168365686E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:79>
-6.6920538269706835
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:78>
-4.751805880603488
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:77>
-3.278285779377028
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:76>
-2.579292069670369
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:75>
-2.8544926311494674
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:74>
-4.169985364147546
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:73>
-6.386921471559657
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:72>
-9.075467455583857
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:71>
-1.1534057401921348E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:70>
-1.301088889495979E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:119>
-2.3785596708529474E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:118>
-8.441256046390448E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:117>
-2.6437482953777375E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:116>
-7.307349129594399E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:115>
-1.7825415248310184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:114>
-3.8378317699242257
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:113>
-7.293754100725466
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:112>
-1.223880726633397E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:111>
-1.8140756780099025E1
-
-> <joelib2.feature.types.BurdenEigenvalues>
-joelib2.feature.types.atomlabel.AtomValence
-13
-9.714977609541137E-1
-9.744704230559359E-1
-9.990000000000003E-1
-9.99401155755095E-1
-1.751934258516733
-1.893481252102945
-1.9803831711376056
-2.0721517476876
-2.2370471289433125
-2.8511225469931523
-3.0256828540424574
-3.0390826676131795
-3.204745033197864
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:110>
-2.3774169399933548E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:69>
-1.3065590299348386E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:68>
-1.1849221453473394E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:67>
-1.0090698609094161E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:66>
-8.76729597051761
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:65>
-8.637542020364712
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:64>
-9.874880152788123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:63>
-1.196896297138538E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:62>
-1.3944426743718777E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:61>
-1.4814508233760705E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:60>
-1.4051306876604013E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:109>
-2.7598355876719683E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:108>
-2.8479090555191885E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:107>
-2.6298904246966977E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:106>
-2.1996496819944205E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:105>
-1.699933945056528E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:104>
-1.2486854448030938E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:103>
-8.994392550225987
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:102>
-6.514500792845149
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:101>
-4.856832329027726
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:100>
-3.9286948710660665
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:59>
-1.1808273411846564E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:58>
-8.76936119219883
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:57>
-5.75115714949266
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:56>
-3.334305140764972
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:55>
-1.7254043382937683
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:54>
-8.509821625214158E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:53>
-5.49533613515986E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:52>
-7.292520019731826E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:51>
-1.4293243968498919
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:50>
-2.7757306992688373
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:49>
-4.849383494986134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:48>
-7.526365766001193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:47>
-1.040906558344028E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:46>
-1.296773722859891E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:45>
-1.4879375924805196E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:44>
-1.6340352444972723E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:43>
-1.804064503505207E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:42>
-2.0682156377775332E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:41>
-2.4311711948580076E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:40>
-2.799202458430306E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:39>
-3.0165168755665302E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:38>
-2.9538709238989004E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:37>
-2.587653937315791E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:36>
-2.012817983051909E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:35>
-1.3854961620760788E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:34>
-8.426653779096984
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:33>
-4.52635383098729
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:32>
-2.150733777385513
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:31>
-9.200882062714729E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:30>
-4.103725629672571E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:9>
-8.597564997437442E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:29>
-3.507931626076004E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:8>
-1.030075268717719
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:28>
-6.894391364243384E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:7>
-1.1763745654985425
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:27>
-1.5832499244516045
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:6>
-1.2028243998693653
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:26>
-3.328312766841153
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:5>
-1.2910324296103595
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:25>
-6.199295926884174
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:4>
-1.423030831175457
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:24>
-1.0194309707434272E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:3>
-1.433137701924396
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:23>
-1.4794694302977689E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:2>
-1.509304209737904
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:22>
-1.8948264265407506E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:1>
-1.57427137937165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:21>
-2.1416390836379676E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:0>
-1.7920411269010987
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:20>
-2.136172658077216E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:12>
-8.24212487499402E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:11>
-6.722835924577608E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:10>
-1.355096328806473E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:19>
-1.8803539930856363E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:18>
-1.4606833393163543E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:17>
-1.0013496002364544E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:16>
-6.0579903321903705
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:15>
-3.234332145152524
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:14>
-1.523890818328399
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:13>
-6.336308030383475E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:12>
-2.3250479028161616E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:11>
-7.529059382642393E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:10>
-2.151605937007574E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:9>
-2.3409886004701147E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:8>
-5.210034889090417E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:7>
-1.0232815833834832E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:6>
-1.773629395433297E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:5>
-2.7129625060996005E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:4>
-3.662164928135901E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:3>
-4.362598043642416E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:2>
-4.586334169085712E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:1>
-4.254998228035684E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:0>
-3.4837442566388086E-10
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow:6>
-1.14E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow:5>
-1.725E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow:4>
-2.465E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow:3>
-2.4E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow:2>
-2.665E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow:1>
-1.875E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow:0>
-2.105E2
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsNegative>
-joelib2.feature.types.atomlabel.AtomIsNegative
-5.867361111111112E-1
-
-> <joelib2.feature.types.atomlabel.AtomIsPhosphorus>
-atom label
-versionID 71999962
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.SSKey3DS>
-54
-1
-1
-1
-0
-0
-1
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-1
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-1
-0
-1
-0
-1
-0
-1
-1
-1
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:99>
-3.5577130036233E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:98>
-6.456325568400945E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:97>
-1.0339823437926852E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:96>
-1.461349224132619E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:95>
-1.822670202088028E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:94>
-2.0062052546734744E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:93>
-1.9487486321401374E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:92>
-1.6705115122076213E-78
-
-> <SMARTS_c_[ClX1][CX4]>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:91>
-1.2637358684532562E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:90>
-8.436772555549705E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:99>
-1.8992012051088971
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:98>
-2.3717127078739435
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:97>
-3.169202412175243
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:96>
-4.081277358772891
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:95>
-4.801218600442048
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:94>
-5.070114493162735
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:93>
-4.832098229156761
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:92>
-4.313540423563014
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:91>
-3.9827759877709172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:90>
-4.41275798350789
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:89>
-4.970608521938981E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:88>
-2.5843776029774813E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:87>
-1.1858112520247367E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:86>
-4.801626280677534E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:85>
-1.7158303006796655E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:84>
-5.410949747861355E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:83>
-1.505864371227112E-54
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-13
-6.256265605222116E-1
-5.453136076780826E-1
-4.6120053350444074E-1
-4.3854902099953935E-1
-3.739579650201986E-1
-3.149982946783811E-1
-2.6878990715692863E-1
-2.1601782762588875E-1
-2.0101417043593614E-1
-1.34482347280229E-1
-1.1982542323323006E-1
-8.939006245594815E-2
-8.834321895046664E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:82>
-3.698378920919214E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:81>
-8.0158603433043875E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:80>
-1.5332115024408543E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:89>
-6.095800019362605
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:88>
-9.250051611430418
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:87>
-1.3667392243037911E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:86>
-1.868681648018317E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:85>
-2.335719882386521E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:84>
-2.673785320937957E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:83>
-2.8176962691671253E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:82>
-2.7441134000245473E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:81>
-2.4709237361546705E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:80>
-2.0515996912977847E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:79>
-2.5880173600719448E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:78>
-3.8551873779749745E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:77>
-5.068004447880836E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:76>
-5.879517306942674E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:75>
-6.019487938608106E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:74>
-5.438643773571981E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:73>
-4.336455247988677E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:72>
-3.0513520242295716E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:71>
-1.8947981331457184E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:70>
-1.0383571851939011E-27
-
-> <joelib2.feature.types.atomlabel.AtomBondOrderSum>
-atom label
-versionID -1843770119
-32-bit integer
-int
-13
-3
-3
-4
-4
-3
-3
-4
-2
-4
-2
-1
-1
-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:79>
-1.5671923768111819E1
-
-> <joelib2.feature.types.atomlabel.AtomIsSulfateOxygen>
-atom label
-versionID 83830674
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:78>
-1.1128404212511187E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:77>
-7.805953815070901
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:76>
-6.467436355139572
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:75>
-7.658813364595976
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:74>
-1.1610083040904629E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:73>
-1.799196586048669E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:72>
-2.5643042667239445E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:71>
-3.2614157364540034E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:70>
-3.679786883224326E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:69>
-5.021619319943976E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:68>
-2.1431570162400133E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:67>
-8.071929942584421E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:66>
-2.682958575580374E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:65>
-7.869800813492098E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:64>
-2.037167332277786E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:63>
-4.6537479285054663E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:62>
-9.381930216520378E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:61>
-1.669147554413125E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:60>
-2.620658626725126E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:69>
-3.6958438529213645E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:68>
-3.352972804137035E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:67>
-2.85800496066453E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:66>
-2.4880415018568627E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:65>
-2.458044350689667E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:64>
-2.816725117902552E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:63>
-3.418270817038104E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:62>
-3.984442010094683E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:61>
-4.2338044711260025E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:60>
-4.01592020311037E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:59>
-3.631109653409585E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:58>
-4.4399846178410216E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:57>
-4.791116781411672E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:56>
-4.562524795611034E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:55>
-3.834307229598148E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:54>
-2.843686844971145E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:53>
-1.86118618045624E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:52>
-1.0750064232404064E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:51>
-5.479557505035433E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:50>
-2.4648648322979046E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:59>
-3.3749039933158485E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:58>
-2.5063586823383055E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:57>
-1.6437163476805605E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:56>
-9.529275060453536
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:55>
-4.929888491590547
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:54>
-2.4275773176023225
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:53>
-1.5574659824664792
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:52>
-2.0509008110385682
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:51>
-4.010296559635161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:50>
-7.784966042372633
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:49>
-9.784844264645151E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:48>
-3.4278982071971214E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:47>
-1.0597785026855752E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:46>
-2.891448652378837E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:45>
-6.961920388018608E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:44>
-1.4792984792373823E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:43>
-2.773931668257728E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:42>
-4.590382722641573E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:41>
-6.703710078582161E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:40>
-8.639621983801755E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:49>
-1.359996687137377E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:48>
-2.1106731182763465E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:47>
-2.9188898844247426E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:46>
-3.63584663505558E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:45>
-4.170557846534724E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:44>
-4.5775602095046715E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:43>
-5.049885518109101E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:42>
-5.784351810927212E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:41>
-6.79488377688051E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:40>
-7.820278838872873E1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsSulfur>
-joelib2.feature.types.atomlabel.AtomIsSulfur
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:39>
-9.826241820951859E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:38>
-9.862643711090546E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:37>
-8.735996088930951E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:36>
-6.828804933098485E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:35>
-4.710751261703351E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:34>
-2.8677997915993036E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:33>
-1.5407091946142512E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:32>
-7.304755929194832E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:31>
-3.0563559702930183E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:30>
-1.1285358230465455E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:9>
-1.110204384899753
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:8>
-1.1525318225136005
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:39>
-8.425610334029994E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:7>
-1.2969662990119366
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:38>
-8.249806199601997E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:6>
-1.3829233533100804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:37>
-7.226686818387779E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:5>
-1.414813660004981
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:36>
-5.621206872368454E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:4>
-1.461823838357577
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:35>
-3.869256859951811E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:3>
-1.4883272573893918
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:34>
-2.3533022860067998E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:2>
-1.5669587714601236
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:33>
-1.264098910513932E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:1>
-1.6271449630968076
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:32>
-6.007739875506698
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:0>
-1.6383790293442464
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:31>
-2.575091430552449
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:30>
-1.1654258109796438
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAcceptor>
-joelib2.feature.types.atomlabel.AtomInAcceptor
-7
-8.0
-0.0
-4.0
-0.0
-4.0
-0.0
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:29>
-3.6773922287478746E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:28>
-1.057493601430533E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:27>
-2.683667657964631E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:26>
-6.01025510739338E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:25>
-1.1878737076221877E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:24>
-2.0718619906349134E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:23>
-3.1890737754436E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:22>
-4.331930687429664E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:21>
-5.192919876705734E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:20>
-5.493573433516584E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:29>
-1.039194735710402
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:28>
-2.0868065892544863
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:27>
-4.807737581428489
-
-> <joelib2.feature.types.atomlabel.AtomImplicitValence>
-atom label
-versionID 457164873
-32-bit integer
-int
-13
-3
-3
-3
-3
-3
-3
-3
-2
-3
-1
-4
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:26>
-1.0110430842184588E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:25>
-1.8832280618680617E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:24>
-3.096838414719207E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:23>
-4.494333710870313E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:22>
-5.756084818187614E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:21>
-6.5058260846516E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:20>
-6.4891965656143E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:99>
-1.6698295638809762E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:98>
-9.721948695028088E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:97>
-4.996378346499396E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:96>
-2.2669205363540904E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:95>
-9.082087367625225E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:94>
-3.213960998331421E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:93>
-1.0051035125213426E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:19>
-5.128748894291613E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:92>
-2.7798116483987518E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:18>
-4.225529405145176E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:91>
-6.806696654662826E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:17>
-3.072302752638424E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:90>
-1.478065998412489E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:16>
-1.9713334057340073E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:15>
-1.1162702300363823E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:14>
-5.578170615859446E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:13>
-2.4599565391792257E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:12>
-9.573621753858347E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:11>
-3.288049031431286E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:10>
-9.965830472025346E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:9>
-1.3484906465343383E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:8>
-3.0011765260728887E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:7>
-5.894518526470947E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:6>
-1.0216880805024027E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:5>
-1.562793189797307E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:4>
-2.1095891684246652E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:19>
-5.7120579705489874E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:3>
-2.513086617129946E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:18>
-4.437184400413142E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:2>
-2.641984233364178E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:17>
-3.0418342307769603E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:1>
-2.4511290620075574E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:16>
-1.8402498982838857E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:0>
-2.0068519304232597E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:15>
-9.82497052467302
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:14>
-4.6291249565302115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:13>
-1.9247740118847723
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:12>
-7.062749166667273E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:11>
-2.2870781936895448E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:10>
-6.53584038946847E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:89>
-2.853280759974387E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:88>
-4.9135981609131746E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:87>
-7.584661579063756E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:86>
-1.055952547615341
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:85>
-1.3357125182788896
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:84>
-1.5468458790607833
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:83>
-1.6504536281642421
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:82>
-1.6279498501926717
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:81>
-1.4834718570851824
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:80>
-1.2437061048013127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:79>
-9.544112818887204E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:78>
-6.706298252154449E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:77>
-4.425282820663137E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:76>
-3.0437132025651764E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:75>
-2.7156502396125964E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:74>
-3.423839876709317E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:73>
-4.975262257828933E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:72>
-6.96970197201184E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:71>
-8.825057952150459E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:70>
-9.941477278798152E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:69>
-9.967524861141257E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:68>
-9.005169459926547E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:67>
-7.594440361868944E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:66>
-6.462878394633317E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:65>
-6.177682743843566E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:64>
-6.880232916040849E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:63>
-8.221085920153182E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:62>
-9.521254857122E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:61>
-1.0092776128117082
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:60>
-9.564672743559518E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon>
-joelib2.feature.types.atomlabel.AtomInTerminalCarbon
-7
-2.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:59>
-8.034994388908858E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:195>
-1.1334391150377568E-201
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:58>
-5.966657824251432E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:194>
-5.373751965484084E-197
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:57>
-3.9160156965069953E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:193>
-2.2483826662900383E-192
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:56>
-2.2848516327212498E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:192>
-8.301871953325336E-188
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:55>
-1.236788342448433E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:191>
-2.7051728706169348E-183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:54>
-7.857223098677045E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:190>
-7.779061531826936E-179
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:53>
-9.699562083524661E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:52>
-2.0112760461283702E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:51>
-4.371348993351619E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:50>
-8.621010439071667E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:189>
-1.9741156013879874E-174
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:188>
-4.421108216532768E-170
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:187>
-8.737816110089079E-166
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:186>
-1.5240101045379665E-161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:49>
-1.5083354955026593
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:185>
-2.3457729987037645E-157
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:48>
-2.3376489545940493
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:184>
-3.186378111700124E-153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:47>
-3.2206287304075953
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:183>
-3.8196346801467564E-149
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:46>
-3.978631743265319
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:182>
-4.0407272476223115E-145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:45>
-4.486865780717564
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:181>
-3.7723365821134836E-141
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:44>
-4.773773964124441
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:180>
-3.1079535884945146E-137
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:43>
-5.025219173372523
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:42>
-5.457740120264226
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:41>
-6.134360492933749
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:40>
-6.865047094553044
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume>
-joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume
-197
-1.5830871728977827E-10
-1.933542779344543E-9
-2.0840874296791845E-8
-1.9823999438305044E-7
-1.664101503668403E-6
-1.2327685407634682E-5
-8.059284122750583E-5
-4.649696264478182E-4
-2.367368666382156E-3
-1.0637030387480593E-2
-4.217820549354455E-2
-1.4759409775859555E-1
-4.5578819888497496E-1
-1.242139452437451
-2.9873824764565255
-6.340514441924582
-1.1876031933708488E1
-1.963050223995327E1
-2.8635492639666094E1
-3.6863036032679815E1
-4.187846323148616E1
-4.198590980030669E1
-3.7147502306877655E1
-2.900474760622131E1
-1.9985909350412026E1
-1.2153804963520354E1
-6.525374880556414
-3.1046587676573423
-1.354206582273339
-6.965439966427096E-1
-8.315555485708721E-1
-1.8770274160293248
-4.391524353822003
-9.24323090231428
-1.72083031335403E1
-2.8293539029813346E1
-4.110310704126643E1
-5.283734886378804E1
-6.03029849621331E1
-6.155350257008736E1
-5.7062712785897574E1
-4.946526811338744E1
-4.1947868289583035E1
-3.6443431515087916E1
-3.2885277468047235E1
-2.9867305908799956E1
-2.5992226408687696E1
-2.084874231556022E1
-1.5069971921571936E1
-9.708789303994983
-5.558161830311376
-2.866761324679362
-1.4775837277942727
-1.1506498887656205
-1.8306941560720564
-3.736152524696238
-7.227311922891783
-1.2467953928148242E1
-1.9012179037747064E1
-2.560294325882056E1
-3.0473760372130943E1
-3.2151353808021106E1
-3.03235163138518E1
-2.6170874206763475E1
-2.1882215791113854E1
-1.961710207121199E1
-2.0487336595596243E1
-2.4046212071908574E1
-2.849640221943403E1
-3.15321898533265E1
-3.1439894106439844E1
-2.7885987034530935E1
-2.1954347463213455E1
-1.5478046386373688E1
-1.0172971711204116E1
-7.1065521480498095
-6.6481912002878145
-8.664583542697805
-1.2673256048221736E1
-1.7889908086787813E1
-2.3296235169775958E1
-2.782419623532821E1
-3.0594878328298464E1
-3.1087548377002378E1
-2.920608383208451E1
-2.5294653024113686E1
-2.0108095222329165E1
-1.466683974458661E1
-9.977225652905581
-6.731116202201004
-5.137595956118655
-4.940297741723185
-5.566522524865649
-6.336817827228823
-6.688520043678757
-6.357422591566593
-5.440338555028522
-4.298852595607831
-3.3564893381157765
-2.9039979384554813
-3.007200791236161
-3.5416843006857617
-4.315580024907402
-5.203236736855258
-6.19996010578588
-7.346261514939242
-8.570024278865954
-9.588879996467353
-9.994216704452446
-9.486614101935478
-8.08409081722801
-6.134380574665853
-4.12698692519024
-2.4560203224110753
-1.2914045967380265
-5.996084272358907E-1
-2.4576408220646642E-1
-8.890964594084522E-2
-2.8387431637057675E-2
-7.998958131153644E-3
-1.989126745671415E-3
-4.3652485201544624E-4
-8.454167422486774E-5
-1.4449306215601786E-5
-2.179399693318267E-6
-2.900949999300709E-7
-3.40766529679191E-8
-3.532538311847403E-9
-3.2316926911334865E-10
-2.6090742590618233E-11
-1.8588999853652077E-12
-1.168796233206534E-13
-6.4853702604548366E-15
-3.1757326943962896E-16
-1.3723544536051583E-17
-5.233615862455676E-19
-1.7613699434052266E-20
-5.231334737387786E-22
-1.3711584044874211E-23
-3.171581973620364E-25
-6.474070768970639E-27
-1.166251284122429E-28
-1.8540439221288966E-30
-2.601124217596334E-32
-3.2204410786460415E-34
-3.518704639803598E-36
-3.3928406320456927E-38
-2.8870698956092742E-40
-2.168025204438286E-42
-1.436761050989292E-44
-8.402682553106217E-47
-4.3367517030732016E-49
-1.9752603665815422E-51
-7.939576409099441E-54
-2.8163297732369517E-56
-8.816229175710996E-59
-2.4355408969516743E-61
-5.937739944841947E-64
-1.277497650584743E-66
-2.425561207212789E-69
-4.064223261081846E-72
-6.00974530662911E-75
-7.842377933761793E-78
-9.031349708673783E-81
-9.178479486230132E-84
-8.23193656083464E-87
-6.515480945554198E-90
-4.550971691282145E-93
-2.8052720191395297E-96
-1.5260157523354758E-99
-7.325820011660353E-103
-3.1036065712965753E-106
-1.1603533811154602E-109
-3.828486079023253E-113
-1.1147489278832877E-116
-2.864443400293253E-120
-6.495560289068835E-124
-1.299888739816853E-127
-2.2956672375070414E-131
-3.57787267739772E-135
-4.9210073977664155E-139
-5.97305267950168E-143
-6.398112365595135E-147
-6.048122402590287E-151
-5.045479797983518E-155
-3.7144760476068904E-159
-2.4132696085246268E-163
-1.3836534043482478E-167
-7.001030652990391E-172
-3.1261501479398066E-176
-1.2318870168643258E-180
-4.2839571077975604E-185
-1.3147177928911145E-189
-3.5606817454112524E-194
-8.510341084435843E-199
-1.7950393180679253E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:179>
-2.2597053041964156E-133
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:178>
-1.4499141087339906E-129
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:177>
-8.210052558513562E-126
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:176>
-4.102634137971138E-122
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:39>
-7.287291927725417
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:175>
-1.8092260496396876E-118
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:38>
-7.084491310698453
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:174>
-7.0410279052680695E-115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:37>
-6.1857327671268125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:173>
-2.4182015182596332E-111
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:36>
-4.8045896255802365
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:172>
-7.329293345128396E-108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:9>
-2.3409886004701147E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:35>
-3.305103488832605
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:171>
-1.960400972621377E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:8>
-5.210034889090417E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:34>
-2.009671668984879
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:170>
-4.62744115931406E-101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:7>
-1.0232815833834832E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:33>
-1.079431887822909
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:6>
-1.773629395433297E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:32>
-5.130829418894682E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:5>
-2.7129625060996005E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:31>
-2.2026023474143577E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:4>
-3.662164928135901E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:30>
-1.0082985229888868E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:3>
-4.362598043642416E-7
-
-> <joelib2.feature.types.GraphShapeCoefficient>
-5.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:2>
-4.586334169085712E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:1>
-4.254998228035684E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:0>
-3.4837442566388086E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:169>
-9.639401982507884E-98
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:168>
-1.7720357065741846E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:167>
-2.8748026491516155E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:166>
-4.1158239946794846E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:29>
-9.277786481675418E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:165>
-5.200184394650105E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:28>
-1.8915716616344092E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:164>
-5.798209233962928E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:27>
-4.367914353918125E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:163>
-5.70534897083212E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:26>
-9.188272914543256E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:162>
-4.954316349146275E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:25>
-1.7116002347832353
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:161>
-3.796631491245152E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:24>
-2.8147703168140548
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:160>
-2.5675939739577875E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:23>
-4.0852030364104275
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:22>
-5.232380414598082
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsUnsaturated
-197
-2.232679825334586E-11
-2.7267813955728867E-10
-2.938917462952756E-9
-2.7953593783254658E-8
-2.3463948849678491E-7
-1.7381119672428103E-6
-1.1362334995803113E-5
-6.554968698854356E-5
-3.3372354484999375E-4
-1.499395720713851E-3
-5.945096098719593E-3
-2.0802459458117158E-2
-6.423676811610583E-2
-1.7505151508120373E-1
-4.2097980097263366E-1
-8.934491418986082E-1
-1.6733685667628193
-2.7658369265529394
-4.034360727129865
-5.193212305950929
-5.899437723358561
-5.914232037628281
-5.232380414598082
-4.0852030364104275
-2.8147703168140548
-1.7116002347832353
-9.188272914543256E-1
-4.367914353918125E-1
-1.8915716616344092E-1
-9.277786481675418E-2
-1.0082985229888868E-1
-2.2026023474143577E-1
-5.130829418894682E-1
-1.079431887822909
-2.009671668984879
-3.305103488832605
-4.8045896255802365
-6.1857327671268125
-7.084491310698453
-7.287291927725417
-6.865047094553044
-6.134360492933749
-5.457740120264226
-5.025219173372523
-4.773773964124441
-4.486865780717564
-3.978631743265319
-3.2206287304075953
-2.3376489545940493
-1.5083354955026593
-8.621010439071667E-1
-4.371348993351619E-1
-2.0112760461283702E-1
-9.699562083524661E-2
-7.857223098677045E-2
-1.236788342448433E-1
-2.2848516327212498E-1
-3.9160156965069953E-1
-5.966657824251432E-1
-8.034994388908858E-1
-9.564672743559518E-1
-1.0092776128117082
-9.521254857122E-1
-8.221085920153182E-1
-6.880232916040849E-1
-6.177682743843566E-1
-6.462878394633317E-1
-7.594440361868944E-1
-9.005169459926547E-1
-9.967524861141257E-1
-9.941477278798152E-1
-8.825057952150459E-1
-6.96970197201184E-1
-4.975262257828933E-1
-3.423839876709317E-1
-2.7156502396125964E-1
-3.0437132025651764E-1
-4.425282820663137E-1
-6.706298252154449E-1
-9.544112818887204E-1
-1.2437061048013127
-1.4834718570851824
-1.6279498501926717
-1.6504536281642421
-1.5468458790607833
-1.3357125182788896
-1.055952547615341
-7.584661579063756E-1
-4.9135981609131746E-1
-2.853280759974387E-1
-1.478065998412489E-1
-6.806696654662826E-2
-2.7798116483987518E-2
-1.0051035125213426E-2
-3.213960998331421E-3
-9.082087367625225E-4
-2.2669205363540904E-4
-4.996378346499396E-5
-9.721948695028088E-6
-1.6698295638809762E-6
-2.5314769790496325E-7
-3.3871489548481474E-8
-3.999789765765496E-9
-4.1684275992310025E-10
-3.833830367103424E-11
-3.1118217660104565E-12
-2.229024857147293E-13
-1.4090670539613258E-14
-7.860746273486683E-16
-3.869995844138483E-17
-1.6814010880034524E-18
-6.446825762698342E-20
-2.1813940079217236E-21
-6.513819770481101E-23
-1.7165272865155625E-24
-3.991893806503607E-26
-8.192576496905527E-28
-1.4837996513100252E-29
-2.371609833610145E-31
-3.3452180265382396E-33
-4.164077618397891E-35
-4.5743185117246234E-37
-4.434525754437813E-39
-3.7938587242268817E-41
-2.864364743860318E-43
-1.908484669353226E-45
-1.1221792200937162E-47
-5.823029087218346E-50
-2.666544813313346E-52
-1.0776109703385759E-54
-3.8431586331850217E-57
-1.209561091187106E-59
-3.3595452496029094E-62
-8.234673258902817E-65
-1.781252299668239E-67
-3.40030359222326E-70
-5.728265517426975E-73
-8.516120070372237E-76
-1.1173097833435115E-78
-1.2936554331663336E-81
-1.3218337058359942E-84
-1.1919230451743088E-87
-9.484900979123394E-91
-6.660864141175841E-94
-4.1280175950119465E-97
-2.2576971960093736E-100
-1.0896901801674268E-103
-4.641448869802905E-107
-1.744686070862644E-110
-5.7875426796923856E-114
-1.6942765868512886E-117
-4.3771114204228785E-121
-9.979392036022533E-125
-2.0078615167716983E-128
-3.565140236647749E-132
-5.586408234759475E-136
-7.725060875542205E-140
-9.427235179513212E-144
-1.015266280095305E-147
-9.649143669132408E-152
-8.093022971286466E-156
-5.990264004625917E-160
-3.912860302979524E-164
-2.2555679376726276E-168
-1.1474418138306085E-172
-5.151321090568694E-177
-2.0408907621795115E-181
-7.1356590133674355E-186
-2.2017175638197284E-190
-5.995181217021786E-195
-1.440642468126612E-199
-3.055085019819627E-204
-5.717465835204115E-209
-9.442718551730538E-214
-1.3762701873670635E-218
-1.7702049428223814E-223
-2.009354600524081E-228
-2.01281014086014E-233
-1.779353462755464E-238
-1.3881450015529047E-243
-9.556978943757387E-249
-5.80656931147201E-254
-3.113377550422987E-259
-1.4731845459607806E-264
-6.15170794480924E-270
-2.2669787714467022E-275
-7.372459363345157E-281
-2.1158774558891902E-286
-5.358976158713128E-292
-1.1978055701157433E-297
-2.3626751934034125E-303
-4.112774559382033E-309
-6.317990626E-315
-8.567E-321
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:21>
-5.914232037628281
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:20>
-5.899437723358561
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:159>
-1.5323834060360735E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:158>
-8.07089549109001E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:157>
-3.7513639245592658E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:156>
-1.5387563643443956E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:19>
-5.193212305950929
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:155>
-5.570109301609197E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:18>
-4.034360727129865
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:154>
-1.77938843328325E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:17>
-2.7658369265529394
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:153>
-5.016386605785823E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:16>
-1.6733685667628193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:152>
-1.2480282804194018E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:15>
-8.934491418986082E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:151>
-2.740129222159345E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:14>
-4.2097980097263366E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:150>
-5.309221599176271E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:13>
-1.7505151508120373E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:12>
-6.423676811610583E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:11>
-2.0802459458117158E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:10>
-5.945096098719593E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:149>
-9.07828581004977E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:148>
-1.3699037072228162E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:147>
-1.8242712805483395E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:146>
-2.1438874987536452E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:145>
-2.22345197406878E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:144>
-2.0350107383576574E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:143>
-1.643685968931E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:142>
-1.171612997964456E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:141>
-7.369918835148294E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:140>
-4.091234938442029E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:150>
-0.0
-
-> <SMARTS_c_[CX2]#[CX2]>
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:12>
-7.374463730630631E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:11>
-1.0000000000000466E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:10>
-1.3838974243570104E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:139>
-2.0042843002493585E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:138>
-8.665176642191354E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:137>
-3.306044589653668E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:136>
-1.1131487008001254E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:135>
-3.307583764150506E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:134>
-8.673246905903949E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:133>
-2.0070849714769014E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:132>
-4.0988591919476755E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:131>
-7.38709068985158E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:130>
-1.174889586234924E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:140>
-0.0
-
-> <joelib2.feature.types.ZagrebIndex1>
-6.0E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:129>
-1.6490501807981679E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:128>
-2.042602621019388E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:127>
-2.2327859985302364E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:126>
-2.1538900414508257E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:125>
-1.8336362724929088E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:124>
-1.377577793244285E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:123>
-9.133399206960153E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:122>
-5.343948755825925E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:121>
-2.7593450309590282E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:120>
-1.2573734587849927E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomHeteroValence>
-joelib2.feature.types.atomlabel.AtomHeteroValence
-197
-1.5246356786513645E-10
-1.8621052363427857E-9
-2.0070378282790845E-8
-1.9090622448341488E-7
-1.6024991707617213E-6
-1.1871039010149588E-5
-7.760556137932493E-5
-4.477237694839497E-4
-2.2795055409380862E-3
-1.024198998633813E-2
-4.061077108092855E-2
-1.4210564109529847E-1
-4.38828267147945E-1
-1.1958895352760437
-2.8760784648178297
-6.104127395050731
-1.1432985206971283E1
-1.8897697298407046E1
-2.7565846209053262E1
-3.548517599753832E1
-4.031213433001961E1
-4.041455657924275E1
-3.575634039363945E1
-2.7917835230672654E1
-1.923649097887623E1
-1.1697803073673157E1
-6.280515119114678
-2.9886368851899716
-1.3057336603825882
-6.788129995845341E-1
-8.26248541250467E-1
-1.8767179631552482
-4.394217412132933
-9.249337132674528
-1.721886766645043E1
-2.8308371090472477E1
-4.1117709901158285E1
-5.283787160187424E1
-6.025912328614093E1
-6.141125000950011E1
-5.6742486895595256E1
-4.8873922780509E1
-4.101003726120267E1
-3.5144995844982894E1
-3.130579496670833E1
-2.8174772830991444E1
-2.4392845304157994E1
-1.9515345654164616E1
-1.4088883902400296E1
-9.070909508652518
-5.188573688479069
-2.664658759924061
-1.3381564525894836
-9.554128089912604E-1
-1.4100116783194427
-2.8242694071569745
-5.44755878067039
-9.39362636490372
-1.4322699573970356E1
-1.9285569702898265E1
-2.2947947719189973E1
-2.419170429543151E1
-2.27639759943227E1
-1.9522947817596208E1
-1.607469983459733E1
-1.4007150940701381E1
-1.4153147088593832E1
-1.6237273167994477E1
-1.9037791605021102E1
-2.09796373363619E1
-2.0887588579021504E1
-1.851646004825571E1
-1.4573144456892548E1
-1.026749152927016E1
-6.732280661652597
-4.6669645342083665
-4.302285736604259
-5.52866157958929
-7.999111403323149
-1.116644433476293E1
-1.4341891716704161E1
-1.683828639978701E1
-1.814628658803765E1
-1.8041646428648377E1
-1.6588827184147807E1
-1.4088802459409909E1
-1.101368687416198E1
-7.916095788360361
-5.298778295850992
-3.4841746097907778
-2.548115649227619
-2.3408309319189864
-2.56772154226857
-2.893258144656054
-3.0453377338919094
-2.8965850501820425
-2.4902731787492396
-1.9941457472269961
-1.6054055611312636
-1.4581055490528183
-1.5764558198284804
-1.8879361296045045
-2.2820204113750173
-2.6799606739619337
-3.070589644433958
-3.4821251383500784
-3.907926754307079
-4.252146017037802
-4.355629390816918
-4.09402647511765
-3.47047924091271
-2.6263051294560515
-1.764428045064254
-1.0492977810206467
-5.515410630858222E-1
-2.560409500754163E-1
-1.0493622426751761E-1
-3.7961290813161574E-2
-1.2120295782621533E-2
-3.4152349421584984E-3
-8.49282531974943E-4
-1.8638139394029873E-4
-3.609681758011895E-5
-6.1694987088901155E-6
-9.305607774970806E-7
-1.2386629816069557E-7
-1.455040042930678E-8
-1.5083773906015027E-9
-1.3799340134456123E-10
-1.114088878941096E-11
-7.937697808375019E-13
-4.990941506121276E-14
-2.769386639577121E-15
-1.3561193032633864E-16
-5.860374833385919E-18
-2.234941103278331E-19
-7.521768485521141E-21
-2.2340198738882074E-22
-5.855544604080578E-24
-1.3544430395506427E-25
-2.764823351468105E-27
-4.9806637482847024E-29
-7.918086609994233E-31
-1.1108782500374176E-32
-1.375390025956976E-34
-1.5027905947684334E-36
-1.4490529556215786E-38
-1.2330572375050106E-40
-9.259667821038404E-43
-6.13650042527711E-45
-3.588883171598354E-47
-1.8522988809319325E-49
-8.43676589878982E-52
-3.3912056235745694E-54
-1.2029440816957708E-56
-3.7657366647285628E-59
-1.0403216695168852E-61
-2.536287805637065E-64
-5.4568575078941025E-67
-1.03609573062088E-69
-1.736082445740254E-72
-2.567166272385497E-75
-3.350046550586673E-78
-3.8579880334371186E-81
-3.920884972805748E-84
-3.5165801298845702E-87
-2.783364764198345E-90
-1.944164116722146E-93
-1.1984196246246523E-96
-6.51925685198038E-100
-3.1296838082429776E-103
-1.325916041222141E-106
-4.9572951573695455E-110
-1.6356362279167733E-113
-4.76257530605042E-117
-1.223799246138601E-120
-2.775183455605783E-124
-5.553751008823492E-128
-9.808312705339511E-132
-1.528675807715801E-135
-2.1025661718581147E-139
-2.552096805100617E-143
-2.733743766923578E-147
-2.5842329448728246E-151
-2.1558508062424926E-155
-1.5871535226563365E-159
-1.0311749707615896E-163
-5.912334263858677E-168
-2.9915673673227036E-172
-1.3358318241768402E-176
-5.264025386450236E-181
-1.8306164278091255E-185
-5.618105968762466E-190
-1.521583144844677E-194
-3.636760001483587E-199
-7.670908207658192E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:119>
-5.056365642961931E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:118>
-1.7944494470350971
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:117>
-5.620149373557424
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:116>
-1.5534557376475451E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:115>
-3.7897030185626335E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:114>
-8.16033801428821E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:113>
-1.5512788738286898E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:112>
-2.6044310979637197E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:111>
-3.864542054070988E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:110>
-5.075465738780198E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:109>
-5.916612288558604E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:108>
-6.155029578631805E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:107>
-5.770958071391842E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:106>
-4.960050084476884E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:105>
-4.008606766368609E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:104>
-3.140147768016974E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:103>
-2.4436108559030606E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:102>
-1.9111097918075808E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:101>
-1.5243263878601493E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:100>
-1.3098504266231984E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:110>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen>
-joelib2.feature.types.atomlabel.AtomIsNitroOxygen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:195>
--9.671449145384608E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:194>
--4.5849665558023863E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:193>
--1.918200418479467E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:192>
--7.082147708158504E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:191>
--2.307539632937392E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:190>
--6.635085861361291E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:189>
--1.68367054882394E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:188>
--3.770343101192182E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:187>
--7.451055873869593E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:186>
--1.2994750847624294E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:185>
--2.0000059315833105E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:184>
--2.716488056937374E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:183>
--3.2560982881550976E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:182>
--3.444295479093102E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:181>
--3.215262882177938E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:180>
--2.6487792277055277E-134
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:179>
--1.9256982094430385E-130
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:178>
--1.23550321803731E-126
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:177>
--6.995402774311064E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:176>
--3.4953829107196494E-119
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:175>
--1.5413099496872889E-115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:174>
--5.997888595794951E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:173>
--2.0597760194153457E-108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:172>
--6.242445939676158E-105
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:171>
--1.6695628480483566E-101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:170>
--3.940614433520378E-98
-
-> <joelib2.feature.types.ConjugatedTopologicalDistance>
-atom label
-versionID -1084322484
-32-bit integer
-int
-13
-4
-3
-3
-3
-4
-5
-4
-1
-1
-2
-2
-1
-5
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:169>
--8.208018093130503E-95
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:168>
--1.5087797832157417E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:167>
--2.4475219583999462E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:166>
--3.50380983416069E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:165>
--4.426573169005961E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:164>
--4.935236361420454E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:163>
--4.855807442285115E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:162>
--4.216267390170337E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:161>
--3.2307847496462E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:160>
--2.1847467029194245E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:159>
--1.3037891143453059E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:158>
--6.866363618942679E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:157>
--3.191239771752366E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:156>
--1.3088963690358241E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:155>
--4.737664249157838E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:154>
--1.513339912239677E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:195>
-4.8060407763709275E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:153>
--4.2660101286106195E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:194>
-2.2785466800363722E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:152>
--1.0612567560476247E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:193>
-9.533263569715326E-195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:151>
--2.3298729727646764E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:192>
-3.5199659402469655E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:150>
--4.513954826722459E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:191>
-1.1469606358896666E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:190>
-3.298160269350086E-181
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonAcc>
-joelib2.feature.types.atomlabel.AtomInDonAcc
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:149>
--7.717832757813649E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:148>
--1.1645193460254113E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:189>
-8.36966719474627E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:147>
--1.5506409254315195E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:188>
-1.8743807436815126E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:146>
--1.8221703086061535E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:187>
-3.704423489531562E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:145>
--1.8896435055249813E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:186>
-6.460953802616072E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:144>
--1.7293543168888984E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:185>
-9.944565967716458E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:143>
--1.396694024676392E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:184>
-1.3507911954267048E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:142>
--9.954782086975249E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:183>
-1.6192123227551763E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:141>
--6.261457394202244E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:182>
-1.7129022124098999E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:140>
--3.4756200317715247E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:181>
-1.5990959789975938E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:180>
-1.3174364742518943E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:139>
--1.7025596756994044E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:138>
--7.360131679157028E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:179>
-9.578511517614829E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:137>
--2.8079024461615025E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:178>
-6.145816080569806E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:136>
--9.453478390815023E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:177>
-3.479960256147136E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:135>
--2.808758800619466E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:176>
-1.738930398300634E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:134>
--7.364621754237862E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:175>
-7.668374349890701E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:133>
--1.7041178941875445E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:174>
-2.9842664956661817E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:132>
--3.4798619684537177E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:173>
-1.0249084914809153E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:131>
--6.271011392916367E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:172>
-3.106316978378852E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:130>
--9.973012303667584E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:171>
-8.308442917939552E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:170>
-1.961131436464484E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:129>
--1.3996785785183405E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:128>
--1.733578369574327E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:169>
-4.085140080707427E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:127>
--1.8948370066831748E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:168>
-7.509662095816245E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:126>
--1.8277360439066977E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:167>
-1.2182797615161838E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:125>
--1.5558523644341925E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:166>
-1.7441621361034237E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:124>
--1.1687905176422825E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:165>
-2.2036360557852767E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:123>
--7.748516413678496E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:164>
-2.457005202437086E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:122>
--4.533299418695042
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:163>
-2.4176057134406776E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:121>
--2.340588082692297E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:162>
-2.0993171880686642E-78
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:120>
--1.0664778420180971E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:161>
-1.6087325186907258E-75
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:160>
-1.0879346543361832E-72
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:119>
--4.288426517116091E2
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsCarbon>
-joelib2.feature.types.atomlabel.AtomIsCarbon
-197
-2.97524479485325E-11
-3.633778019847506E-10
-3.916582475709332E-9
-3.7253694808186434E-8
-3.12712053624504E-7
-2.3165041582459392E-6
-1.5143795622233188E-5
-8.736743565300825E-5
-4.448131635053003E-4
-1.998567709962155E-3
-7.924526007885164E-3
-2.7729428376125714E-2
-8.562916953991898E-2
-2.3335426371894002E-1
-5.612068225641496E-1
-1.191086594974828
-2.2308836726911125
-3.687429334659164
-5.378778755256307
-6.923996643373706
-7.865805620261434
-7.885745675773984
-6.976788147137661
-5.447304855397485
-3.753381804341525
-2.282407900954431
-1.2252656458811826
-5.824014118962602E-1
-2.519064667908107E-1
-1.2249880910935933E-1
-1.3068537696384197E-1
-2.834908607970092E-1
-6.597338346511807E-1
-1.3877381032348381
-2.5833246830986707
-4.247346624885993
-6.170442873442344
-7.933001838533959
-9.057045254053854
-9.252512016080148
-8.59289970231154
-7.475010395681379
-6.375728660243454
-5.579937267994132
-5.069589288259716
-4.626079932256795
-4.036451850771248
-3.2418372335548744
-2.3445979382454865
-1.5107379263827931
-8.644426137458027E-1
-4.4400706322782546E-1
-2.229795891541687E-1
-1.591901561830764E-1
-2.349246891454186E-1
-4.7057237442874716E-1
-9.077057990896065E-1
-1.5653207238373672
-2.3868835415159513
-3.2144213444183216
-3.826131144732814
-4.037079880312631
-3.8081943380163357
-3.2879753848238784
-2.751649205787259
-2.47077220459637
-2.5850345057951984
-3.0377918750724477
-3.6020845269763977
-3.986767159727027
-3.9753887176692793
-3.5256763651148466
-2.7740100988451246
-1.9504651213813027
-1.2686141581234425
-8.579793288515338E-1
-7.585185071077923E-1
-9.478462256000099E-1
-1.3643955435549364
-1.916275041955947
-2.4895169202997387
-2.967542258657995
-3.2562638260371948
-3.3015959546186657
-3.0956479313822074
-2.6773657253397602
-2.128876515987807
-1.5604791962632771
-1.0817536905698524
-7.696127593880073E-1
-6.484341161744823E-1
-6.88380927696969E-1
-8.186997759122258E-1
-9.516623729713867E-1
-1.0132186287116052
-9.712054887140597E-1
-8.470875110524252E-1
-7.029476042246091E-1
-6.099061858424398E-1
-6.146232361542119E-1
-7.196243750513245E-1
-8.852111718816289E-1
-1.0517012545491007
-1.1712512367308872
-1.2305734955844914
-1.2483933079555312
-1.24930627630952
-1.2362760412539384
-1.1861908067504703
-1.0717514141587692
-8.887736663635784E-1
-6.648002047775822E-1
-4.4396000063766744E-1
-2.632197961586448E-1
-1.3814623348165275E-1
-6.408387982183435E-2
-2.6255090650856103E-2
-9.496507696042466E-3
-3.0318973116472744E-3
-8.543229512038267E-4
-2.1245401139667567E-4
-4.6626424628933676E-5
-9.03063083704228E-6
-1.5435477805415901E-6
-2.328287886108832E-7
-3.099325474968102E-8
-3.6409209026688136E-9
-3.7745803444201616E-10
-3.453340367371534E-11
-2.788196209590428E-12
-1.9866460250368865E-13
-1.2491967748212947E-14
-6.931933880895065E-16
-3.394619969151556E-17
-1.467037120593602E-18
-5.595053386554517E-20
-1.883131104150894E-21
-5.593325179983997E-23
-1.466130979352685E-24
-3.3914753282845917E-26
-6.9233732136210455E-28
-1.2472686732472206E-29
-1.9829669483431396E-31
-2.7821729654240113E-33
-3.444815500654939E-35
-3.764098649512653E-37
-3.629687341680151E-39
-3.088805960028434E-41
-2.3196647670026504E-43
-1.5373509316670133E-45
-8.991538214716967E-48
-4.640963610886069E-50
-2.113953946414704E-52
-8.497595812406628E-55
-3.01446196228524E-57
-9.437060428149567E-60
-2.6072150449652082E-62
-6.356677243205748E-65
-1.3677183007912545E-67
-2.597026283237412E-70
-4.351802943350241E-73
-6.43539617423262E-76
-8.398361106237367E-79
-9.672238348327226E-82
-9.83043250690536E-85
-8.817215414964699E-88
-6.979165008330854E-91
-4.87515773111911E-94
-3.0052947050742373E-97
-1.634928071595456E-100
-7.849164391536474E-104
-3.325533974050014E-107
-1.2434048092107842E-110
-4.102767308617687E-114
-1.1946877749781515E-117
-3.070047837707615E-121
-6.962241050338051E-125
-1.3933690454315828E-128
-2.460914077015513E-132
-3.835658490925734E-136
-5.275900598607553E-140
-6.404223298345326E-144
-6.860401253678336E-148
-6.485534274242102E-152
-5.410721614405236E-156
-3.983619140815266E-160
-2.5882940912674325E-164
-1.4840981411389198E-168
-7.50973844129079E-173
-3.3535145182437857E-177
-1.32156570593131E-181
-4.59611111548225E-186
-1.410605161651387E-190
-3.8206179123033746E-195
-9.132189945092155E-200
-1.9263245270144215E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:118>
--1.5218414382807118E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:159>
-6.492844047730279E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:117>
--4.766263599230172E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:158>
-3.419639488507944E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:116>
--1.317490791043865E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:157>
-1.5894207052586697E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:115>
--3.214585106894955E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:156>
-6.51944461065755E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:114>
--6.924734070021288E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:155>
-2.359910455917971E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:113>
--1.3175473057825872E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:154>
-7.538651030264932E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:112>
--2.2160402074677256E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:153>
-2.1252251482049268E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:111>
--3.30027674819827E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:152>
-5.2872451032978585E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:110>
--4.365839864671103E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:151>
-1.1608260135790295E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:150>
-2.249147880265126E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:109>
--5.16125620132779E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:108>
--5.512981622880269E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:149>
-3.845759141402477E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:107>
--5.419492176895257E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:148>
-5.8030904797033876E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:106>
--5.03479722406062E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:147>
-7.727691815121241E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:105>
--4.549547296887557E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:146>
-9.081413205819897E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:104>
--4.0676800843000994E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:145>
-9.41825121458142E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:103>
--3.575798481982246E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:144>
-8.619861639282835E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:102>
--3.012157373079606E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:143>
-6.962152154428053E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:101>
--2.356588498791236E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:142>
-4.962493109516136E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:100>
--1.6622634981857275E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:141>
-3.121544381773474E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:140>
-1.7328154131568145E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:139>
-8.488838699655933E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:138>
-3.669927218709771E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:137>
-1.4001669186630904E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:136>
-4.7142799022055444E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:135>
-1.4007612121361372E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:134>
-3.673043243525041E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:133>
-8.499652428357859E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:132>
-1.7357592311492327E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:131>
-3.1281746536974786E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:130>
-4.975144460497396E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:170>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInRingsCount>
-joelib2.feature.types.atomlabel.AtomInRingsCount
-7.950694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:129>
-6.982864178777304E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:128>
-8.649175226259012E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:127>
-9.454291942698865E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:126>
-9.120036061495565E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:125>
-7.763854316503401E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:124>
-5.832725766787398E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:123>
-3.867045320784306E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:122>
-2.262563709388388E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:121>
-1.1682529147739813E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:120>
-5.323395357677667E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:119>
-2.1407153517998727E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:118>
-7.597182582891697E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:117>
-2.3794672611878325E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:116>
-6.577493948286636E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:115>
-1.6048500347274697E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:114>
-3.456849541753002E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:113>
-6.575888534476328E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:112>
-1.10551420366563
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:111>
-1.6448090905551966
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:110>
-2.171633772862905
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:109>
-2.557582968007591
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:108>
-2.712653808101373
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:107>
-2.6339757562725725
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:106>
-2.400209321744741
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:105>
-2.114239740901794
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:104>
-1.8413198321936937
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:103>
-1.5911230098075086
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:102>
-1.3497658944201183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:101>
-1.1255316985474948
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:100>
-9.674828834998862E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:130>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc>
-joelib2.feature.types.atomlabel.AtomInDonAcc
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:120>
-0.0
-
-> <joelib2.feature.types.bondlabel.BondIsCarbonyl>
-bond label
-versionID -1530196485
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-1
-0
-0
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:44>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson:6>
-1.1136540249786378E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:43>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson:5>
-1.6845400383567812E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:42>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson:4>
-2.4074400545692447E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:41>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson:3>
-2.3435360535278323E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:40>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson:2>
-2.6025700591850284E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson:1>
-1.8307640419349673E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson:0>
-2.0558900465583804E2
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide>
-joelib2.feature.types.atomlabel.AtomIsAromaticNOxide
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:30>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen>
-atom label
-versionID -537438803
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:20>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:12>
-9.714977609541137E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:11>
-9.744704230559359E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:10>
-9.990000000000003E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:10>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:9>
-7.693437354646814E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:8>
-7.788827820201278E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:7>
-8.527857883303248E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:6>
-8.683860440927411E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsPolarHydrogen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:5>
-9.991734401321419E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:4>
-1.1333629314591989
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:3>
-1.150154783140773
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:2>
-1.228260725009529
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:1>
-1.2411365207246547
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:0>
-1.3192365082420743
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsPolarHydrogen
-5.450694444444446E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount:3>
-6.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount:2>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount:1>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount:0>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAntiClockwise>
-joelib2.feature.types.atomlabel.AtomIsAntiClockwise
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen>
-joelib2.feature.types.atomlabel.AtomIsSulfateOxygen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen>
-joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen
-5.450694444444446E-1
-
-> <SMARTS_c_[CX3]=[CX2]=[CX3]>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:190>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsAntiClockwise>
-joelib2.feature.types.atomlabel.AtomIsAntiClockwise
-5.450694444444446E-1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInAcceptor>
-joelib2.feature.types.atomlabel.AtomInAcceptor
-7.117361111111112E-1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomImplicitValence>
-joelib2.feature.types.atomlabel.AtomImplicitValence
-197
-3.568437883423551E-10
-4.358377350161956E-9
-4.697693851595175E-8
-4.4684590853097784E-7
-3.7509740093056737E-6
-2.7787118805143407E-5
-1.8165868864029094E-4
-1.0480500558867057E-3
-5.336064493912667E-3
-2.3975811107811856E-2
-9.506895947520785E-2
-3.32672856027513E-1
-1.0273281455450876
-2.7997174252191126
-6.733368887087622
-1.4291039162269602E1
-2.6767536565473364E1
-4.424520317403559E1
-6.454122092430453E1
-8.308475690287551E1
-9.438842175246181E1
-9.46300983422532E1
-8.372459851434223E1
-6.537177106640452E1
-4.5044577906178276E1
-2.7392135596254295E1
-1.4705887888752397E1
-6.992900126641219
-3.035017095194525
-1.510527497777387
-1.6920638341807759
-3.7372080641956256
-8.718501453450578
-1.8344584645095633E1
-3.415077138244641E1
-5.614887688142974E1
-8.15682876675329E1
-1.0485308060227786E2
-1.1966674051792249E2
-1.2214733264099443E2
-1.1323596316149421E2
-9.816131669054974E1
-8.324678395615545E1
-7.232704404340633E1
-6.526856291425476E1
-5.928026856938374E1
-5.158933567460686E1
-4.138021837625382E1
-2.9910157216172813E1
-1.9269153501325146E1
-1.1031006722549138E1
-5.6889469804532915
-2.9307097262362958
-2.278741820444247
-3.6211160664498836
-7.388081552705514
-1.4291240133444228E1
-2.4654119244912657E1
-3.759469616705614E1
-5.062630467451109E1
-6.0252824941357154E1
-6.35532303239949E1
-5.989377571586897E1
-5.1580580392526045E1
-4.290319812660727E1
-3.809720263323133E1
-3.935736873218813E1
-4.5855941418242566E1
-5.4158280065586155E1
-5.9850623590231265E1
-5.9647280956525634E1
-5.289061264513181E1
-4.161633951859337E1
-2.9275619126632982E1
-1.9080546289093892E1
-1.2991068145486285E1
-1.1631464087766442E1
-1.4694331443681294E1
-2.127970848847432E1
-3.001742578980149E1
-3.917997177897936E1
-4.6964312711273564E1
-5.186339204235621E1
-5.294035778036647E1
-4.995969128470724E1
-4.3451737238050704E1
-3.469519787519708E1
-2.547926562306442E1
-1.7610310213706462E1
-1.2364948540208392E1
-1.0157858072514726E1
-1.052613914878886E1
-1.236149584912765E1
-1.4298446812798076E1
-1.518623094141872E1
-1.4508772492523429E1
-1.2551230103972356E1
-1.0199361755462782E1
-8.474356194630198
-8.057887058173108
-9.03452736511839
-1.0941432442249681E1
-1.3076895664938585E1
-1.4902128983497638E1
-1.6291556643912998E1
-1.744435555193325E1
-1.8515029444450754E1
-1.9284311280711904E1
-1.9192411638965964E1
-1.7737326959500763E1
-1.4897614767388223E1
-1.1219365419423694E1
-7.518791194224406
-4.465783844392288
-2.345876816065133
-1.0886898205778737
-4.461263304578038E-1
-1.6137883624394544E-1
-5.1524040354257526E-2
-1.4518354146126719E-2
-3.6103860780350512E-3
-7.923388548361407E-4
-1.5345654290157054E-4
-2.6228596478676083E-5
-3.956205920099646E-6
-5.266188764715056E-7
-6.186249070432552E-8
-6.413154461996233E-9
-5.867177863875014E-10
-4.7369634240099773E-11
-3.3750795678437495E-12
-2.1221750253432744E-13
-1.177583136088099E-14
-5.7665378738258695E-16
-2.4920222276293262E-17
-9.503900172490521E-19
-3.198637401265884E-20
-9.500388103074157E-22
-2.490180763973949E-23
-5.760147328190166E-25
-1.1758434381969683E-26
-2.1182567500241964E-28
-3.3676030082983784E-30
-4.724723189983668E-32
-5.849854181117836E-34
-6.391854825968483E-36
-6.163422724525306E-38
-5.244815298804031E-40
-3.938688480400399E-42
-2.6102749627681363E-44
-1.5266309871530476E-46
-7.87943504381194E-49
-3.588965443242692E-51
-1.4426356643598013E-53
-5.11749283129404E-56
-1.6020313562105393E-58
-4.4258630576420285E-61
-1.0790414373710549E-63
-2.3216217521240729E-66
-4.4081665657954895E-69
-7.386483280431403E-72
-1.0922715771391344E-74
-1.425399942568338E-77
-1.6415572440837991E-80
-1.6683551937966184E-83
-1.4963534667425865E-86
-1.1843854440364198E-89
-8.273039906247197E-93
-5.09976739325208E-96
-2.7742705211819425E-99
-1.3318657083389776E-102
-5.642677871592832E-106
-2.1097124683116345E-109
-6.961045488776225E-113
-2.026930532714345E-116
-5.208545332844422E-120
-1.1811558977639836E-123
-2.3638025017185755E-127
-4.174729528915164E-131
-6.506668640626195E-135
-8.949571203218065E-139
-1.0863229524971255E-142
-1.1636674177600128E-146
-1.1000488817096048E-150
-9.177159588767436E-155
-6.756437675076551E-159
-4.389756762924614E-163
-2.5169600882224607E-167
-1.273577541428487E-171
-5.6870578472326576E-176
-2.2411095709773608E-180
-7.79384430082126E-185
-2.3919580101268624E-189
-6.478412064544479E-194
-1.548448535339716E-198
-3.266165399352252E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:170>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum:6>
-3.6E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum:5>
-1.26E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum:4>
-2.06E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum:3>
-2.76E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum:2>
-2.92E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum:1>
-2.46E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum:0>
-2.28E2
-
-> <joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume>
-atom label
-versionID -24764323
-64-bit floating point IEEE 754
-double
-13
-1.852500022053718
-1.852500022053718
-1.852500022053718
-1.852500022053718
-1.852500022053718
-1.852500022053718
-1.852500022053718
-1.6150000250339502
-1.852500022053718
-1.6150000250339502
-1.9500000476837158
-1.6150000250339502
-1.6150000250339502
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:154>
-1.63E-322
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:153>
-1.2922647E-316
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:152>
-8.8106530171326E-311
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:151>
-5.301245467446092E-305
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:150>
-2.8148867058698325E-299
-
-> <joelib2.feature.types.atomlabel.AtomIsPositive>
-atom label
-versionID 1660414270
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <SMARTS_c_[CX4]([#6])([#6])([#6])[#6]>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:149>
-1.3190374177890227E-293
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:148>
-5.454645124638615E-288
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:147>
-1.9906232678640737E-282
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:146>
-6.410986185520672E-277
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:145>
-1.8221066611243102E-271
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:144>
-4.570207727459131E-266
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:143>
-1.0116057159085606E-260
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:142>
-1.9760585054395855E-255
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:141>
-3.406446029401075E-250
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:140>
-5.182226802345229E-245
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:139>
-6.957360538153589E-240
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:138>
-8.243009355681419E-235
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:137>
-8.618670265904414E-230
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:136>
-7.952577836653644E-225
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:135>
-6.475730717510313E-220
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:134>
-4.653533271706114E-215
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:133>
-2.9511416502918853E-210
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:132>
-1.6516213086571722E-205
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:131>
-8.157255943607827E-201
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:130>
-3.5554198312620615E-196
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:129>
-1.3675741455153104E-191
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:128>
-4.642202303268691E-187
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:127>
-1.3906262835459549E-182
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:126>
-3.6762919570427296E-178
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:125>
-8.576749866659079E-174
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:124>
-1.7658291613259644E-169
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:123>
-3.208394879188253E-165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:122>
-5.1444640207288586E-161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:121>
-7.279568611184132E-157
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:120>
-9.09042824249578E-153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:119>
-1.0017889384785954E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:118>
-9.742744440488277E-145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:117>
-8.36179622015025E-141
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:116>
-6.333314252838369E-137
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:115>
-4.233267242748408E-133
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:114>
-2.4970861390307814E-129
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:113>
-1.2998838609450135E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:112>
-5.971573322618122E-122
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:111>
-2.420951987144833E-118
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:110>
-8.661573071782103E-115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:109>
-2.7347684467213642E-111
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:108>
-7.620045017942263E-108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:107>
-1.8737329909458346E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:106>
-4.0660345041307065E-101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:105>
-7.786595343258265E-98
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:104>
-1.3159437975974373E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:103>
-1.962638288107861E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:102>
-2.583190187795119E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:101>
-3.0004451186538106E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:100>
-3.075588174267089E-82
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen>
-joelib2.feature.types.atomlabel.AtomIsOxygen
-7
-8.0
-0.0
-4.0
-0.0
-4.0
-0.0
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen:0>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInTerminalCarbon>
-joelib2.feature.types.atomlabel.AtomInTerminalCarbon
-5.867361111111112E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.ConjugatedTopologicalDistance>
-joelib2.feature.types.ConjugatedTopologicalDistance
-197
-4.68571284264656E-10
-5.722854575428572E-9
-6.168263854801574E-8
-5.867138878457215E-7
-4.924963162093603E-6
-3.648318933976354E-5
-2.385040732308728E-4
-1.375979603835907E-3
-7.005536255400033E-3
-3.147632104166038E-2
-1.2480722874601054E-1
-4.367256567631751E-1
-1.3486239430743376
-3.675244340751497
-8.838829610639257
-1.8759294395196353E1
-3.513592801261235E1
-5.807638170254032E1
-8.47151074251777E1
-1.090524365673E2
-1.2388624052755307E2
-1.242006787662782E2
-1.098849154107523E2
-8.579571089816905E1
-5.91164205376479E1
-3.5948553827747794E1
-1.9298934280180717E1
-9.176018272451486
-3.979492482003728
-1.9707042027402928
-2.1851087026958878
-4.808465919862416
-1.1211970030265201E1
-2.3589643854610063E1
-4.391535087936467E1
-7.220715310749776E1
-1.0491233042400351E2
-1.3491122221916473E2
-1.5410417711626567E2
-1.5760025555911716E2
-1.4669464967675583E2
-1.281594924014066E2
-1.1007348798416132E2
-9.717357384228289E1
-8.898806262679352E1
-8.164393445025972E1
-7.145263669672643E1
-5.747185860320363E1
-4.1594379074804806E1
-2.6810596831200897E1
-1.5346931575174212E1
-7.8968948661493705
-4.009242451844821
-2.9717107443369057
-4.536798815420858
-9.165962515285985
-1.770292919567921E1
-3.0531778288940902E1
-4.655416181374206E1
-6.269010422546636E1
-7.461462381847846E1
-7.872274460224232E1
-7.425468195788342E1
-6.410821025155465E1
-5.365101711547939E1
-4.817763006563419E1
-5.041006713408644E1
-5.924166637781017E1
-7.024544609568373E1
-7.774438396605206E1
-7.752002722301694E1
-6.875316084980618E1
-5.411358204225591E1
-3.810966640993561E1
-2.4949992341090546E1
-1.7237772734920867E1
-1.5869059688166816E1
-2.0555520334734044E1
-3.0249506080675246E1
-4.326858169231259E1
-5.738158999006324E1
-7.009147340629593E1
-7.905233821374777E1
-8.245829405533198E1
-7.94011146350745E1
-7.023537710003895E1
-5.674980064050468E1
-4.1805189256516336E1
-2.8415217263973034E1
-1.8732164309560556E1
-1.348895876323606E1
-1.2069625123714388E1
-1.299143164913985E1
-1.451486230996853E1
-1.5216507654932801E1
-1.4406040050014973E1
-1.2246107271236768E1
-9.513475416928424
-7.135211662613481
-5.764564892986419
-5.603228903879077
-6.503570593362164
-8.235227854989196
-1.0725515776240222E1
-1.4082769701974684E1
-1.832758071193722E1
-2.299767041306523E1
-2.6992878798155683E1
-2.893278398656392E1
-2.7886394510601086E1
-2.395517881903809E1
-1.8252906485681283E1
-1.2305678090567334E1
-7.3310096103173965
-3.85677246795579
-1.791196185372857
-7.342584480143922E-1
-2.656470309878755E-1
-8.481893778296978E-2
-2.3900296226119097E-2
-5.9433549102112316E-3
-1.3042943813538705E-3
-2.526003654908844E-4
-4.3172393034306286E-5
-6.511660739604978E-6
-8.667438191921894E-7
-1.018129472224677E-7
-1.0554277166899129E-8
-9.655331543447885E-10
-7.795053276826683E-11
-5.553722556408269E-12
-3.491905369391496E-13
-1.937554571928509E-14
-9.487649064863143E-16
-4.099930287631027E-17
-1.5635346966914842E-18
-5.2620111602004494E-20
-1.5628208522393114E-21
-4.096187428790254E-23
-9.474660001486723E-25
-1.9340185658255384E-26
-3.4839413403807395E-28
-5.53852627197662E-30
-7.770174941861232E-32
-9.620121658781258E-34
-1.051098756826773E-35
-1.0134904746198918E-37
-8.62400522301569E-40
-6.476070100635112E-42
-4.291679307276657E-44
-2.5098985858323068E-46
-1.2953832476256014E-48
-5.900021163092168E-51
-2.371494126085773E-53
-8.412086462215419E-56
-2.6332894133506145E-58
-7.274558641210602E-61
-1.7734865364523752E-63
-3.815595546944597E-66
-7.244525766323905E-69
-1.213866092538225E-71
-1.7949187314775824E-74
-2.342243217838189E-77
-2.6973194316378514E-80
-2.7412330719771048E-83
-2.4585142800888064E-86
-1.9458649631986423E-89
-1.3591451889878528E-92
-8.377842600157439E-96
-4.557343166065833E-99
-2.1877840812586005E-102
-9.268519643361391E-106
-3.465209386316605E-109
-1.1433041508826507E-112
-3.328949976076638E-116
-8.553935056136871E-120
-1.939714529565217E-123
-3.881708154305593E-127
-6.855215812920895E-131
-1.0683967888047132E-134
-1.4694581000252082E-138
-1.783590009299178E-142
-1.9104956164821774E-146
-1.8059688319637725E-150
-1.5065642125138645E-154
-1.1091192257585046E-158
-7.205796798094976E-163
-4.1314164944919725E-167
-2.0903987543678084E-171
-9.33410081987586E-176
-3.6781465393326644E-180
-1.2790830939512554E-184
-3.925379774780801E-189
-1.063108995368272E-193
-2.5408972080725283E-198
-5.359318775240886E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:60>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:9>
-1.400773711104758E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:8>
-1.5949631496955738E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:7>
-1.6214351894732285E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:6>
-2.2686057737217094E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:5>
-2.3789753023415972E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:4>
-2.4409764865007433E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:3>
-2.4715388248219264E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:2>
-3.2037703767929104E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:1>
-3.278334747988907E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:0>
-1.0127090286001101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:9>
-3.147632104166038E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:8>
-7.005536255400033E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:7>
-1.375979603835907E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:6>
-2.385040732308728E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:5>
-3.648318933976354E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:4>
-4.924963162093603E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:3>
-5.867138878457215E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:2>
-6.168263854801574E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:1>
-5.722854575428572E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:0>
-4.68571284264656E-10
-
-> <joelib2.feature.types.count.SOGroups>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:20>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInDonor>
-joelib2.feature.types.atomlabel.AtomInDonor
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:10>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen>
-joelib2.feature.types.atomlabel.AtomIsSulfateOxygen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:9>
-7.490796854835663E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:8>
-1.6671224099154496E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:7>
-3.274312683954498E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:6>
-5.675263135231155E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:5>
-8.680905841411923E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:4>
-1.1718102155072068E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:3>
-1.3959269918288938E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:2>
-1.4675108508027807E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:1>
-1.3614858384057598E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:0>
-1.114700322128601E-11
-
-> <joelib2.feature.types.MoleculeHashcode>
-1654356664
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence>
-joelib2.feature.types.atomlabel.AtomImplicitValence
-13
-4.012233232517959
-3.311840273683322
-3.170869443259174
-3.15024533388158
-3.02215922460427
-3.0177745929974455
-2.8527257216079307
-2.8337176787058405
-2.6978333931624534
-1.980326650469551
-9.991971216956868E-1
-9.782839358472538E-1
-9.727933975675152E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:170>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitrogen>
-joelib2.feature.types.atomlabel.AtomIsNitrogen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsHalogen>
-joelib2.feature.types.atomlabel.AtomIsHalogen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:130>
-0.0
-
-> <joelib2.feature.types.bondlabel.BondIsAmide>
-bond label
-versionID 1525261179
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:99>
-4.153967806269854E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:98>
-1.210108379414788E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:97>
-3.1119288358518403E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:96>
-7.127978537693052E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:95>
-1.8457371869261722E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:94>
-2.605416393069938E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:93>
-1.1358540328280844E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:92>
-4.8006191928980167E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:91>
-1.796308494939022E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:90>
-5.9323006478676586E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:89>
-1.7289404895085386E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:88>
-4.446826427728974E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:87>
-1.0093307768478652E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:86>
-2.0217623330679518E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:85>
-3.573881204591476E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:84>
-5.575249352281781E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:83>
-7.675483527057391E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:82>
-9.325610810144359E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:81>
-1.0000740171655165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:80>
-9.470892899418087E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:79>
-7.937170404127832E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:78>
-5.937263333254466E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:77>
-4.0996519507792695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:76>
-2.920929984443239E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:75>
-2.67317608276294E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:74>
-3.408512130433963E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:73>
-4.9669947142172477E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:72>
-6.96036166493327E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:71>
-8.805204241043662E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:70>
-9.885350519992304E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:69>
-9.807253574607553E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:68>
-8.589308693966695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:67>
-6.639211669690069E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:66>
-4.5289369869370877E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:65>
-2.726410367648814E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:64>
-1.4484377701812995E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:63>
-6.790812874389213E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:62>
-2.8096802789948253E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:61>
-1.025900495392376E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:60>
-3.305725343629662E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:59>
-9.400295158544641E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:58>
-2.3590092206749518E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:57>
-5.2244725833175075E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:56>
-1.0224152209279783E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:55>
-1.8762170965535177E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:54>
-1.1220988277082825E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:53>
-5.625347247076046E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:52>
-3.228556257116446E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:51>
-1.6453397055851468E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:50>
-7.400670632724596E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonor:0>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance>
-joelib2.feature.types.ConjugatedTopologicalDistance
-13
-5.044828067937015
-5.041518629663878
-4.020762831179223
-3.9831074415914545
-3.9700804946109716
-3.1926948919061098
-2.9797019163796516
-2.7764072262204382
-2.054638900470515
-1.9991718076893656
-1.0705703706770808
-9.95937031685131E-1
-8.705803899891434E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:49>
-2.9376557348074804E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:48>
-1.0290676827078847E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:47>
-3.181267397422019E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:46>
-8.678998314639445E-2
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum>
-joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum
-197
-6.096880001603457E-10
-7.446489201750741E-9
-8.026175919706941E-8
-7.634471506897163E-7
-6.408589831778485E-6
-4.7474365369781556E-5
-3.103623653284721E-4
-1.7905734140671284E-3
-9.11650562956879E-3
-4.096169040222265E-2
-1.62420383168008E-1
-5.683506805383114E-1
-1.7551144090734643
-4.7830803077493815
-1.1503317517035967E1
-2.4414719320685997E1
-4.5729195177329586E1
-7.558725497023761E1
-1.1025969410303877E2
-1.419378382354534E2
-1.6124742337420693E2
-1.6165925637768532E2
-1.4302817097754837E2
-1.116750071803267E2
-7.694944518170793E1
-4.6793567963125895E1
-2.5121722751966715E1
-1.1945904807363192E1
-5.1853416407720605
-2.583019164720042
-2.898648909306544
-6.40624445724636
-1.4946352514882292E1
-3.144905778198687E1
-5.854748621413766E1
-9.626496247032655E1
-1.3986038503980143E2
-1.7982956493845188E2
-2.053496200682374E2
-2.098621721234604E2
-1.9505156304093396E2
-1.6992254851308778E2
-1.4527211161821114E2
-1.2751170739413455E2
-1.1616032879060461E2
-1.0619388526198334E2
-9.275475793883079E1
-7.453397057648465E1
-5.391922267829359E1
-3.474863613173635E1
-1.989084035182921E1
-1.0240309078189863E1
-5.216620630352243
-3.9108587664359837
-6.029764729917868
-1.2212629978213348E1
-2.3597110790421517E1
-4.070120327180234E1
-6.20629583654146E1
-8.357577558802156E1
-9.946883589211666E1
-1.0492294595564762E2
-9.889817833026517E1
-8.521227758438442E1
-7.096093995183033E1
-6.314921839552453E1
-6.540156187140666E1
-7.633069893187586E1
-9.022211825225341E1
-9.973525744483668E1
-9.940780268822078E1
-8.815392081233526E1
-6.937580149416462E1
-4.883905526401374E1
-3.192146359920309E1
-2.1928940463187363E1
-1.9954241389048363E1
-2.5537623296036703E1
-3.721047002895596E1
-5.267743995847257E1
-6.899196788285802E1
-8.30247672814914E1
-9.209200182329661E1
-9.443847412373849E1
-8.951078524951733E1
-7.813774527068358E1
-6.2547363719642E1
-4.5943556926410736E1
-3.1588562943690096E1
-2.1789201062674024E1
-1.729997000859758E1
-1.7326694971489434E1
-1.9975672791284094E1
-2.2942725117770642E1
-2.4297955862730642E1
-2.3154383674878456E1
-1.991735907616061E1
-1.5950921376433094E1
-1.2838209651384231E1
-1.164819514765367E1
-1.2561305417778518E1
-1.4968918113656033E1
-1.7938671879840395E1
-2.077864516181456E1
-2.335010649443331E1
-2.588748525134575E1
-2.8445063134891715E1
-3.04580382566974E1
-3.0878550286345963E1
-2.8851166884922108E1
-2.437797162172515E1
-1.8417033168331923E1
-1.2362409711642536E1
-7.348666962656043
-3.8618320111029427
-1.7925816019235952
-7.346378885193412E-1
-2.6575384944813896E-1
-8.484939023054908E-2
-2.390870963417123E-2
-5.945513461864314E-3
-1.3047945922680048E-3
-2.527035396181857E-4
-4.319120369905327E-5
-6.514683094200365E-6
-8.671712717255636E-7
-1.0186614393635177E-7
-1.0560102807241566E-8
-9.660946325090165E-10
-7.799816930741331E-11
-5.557280959338665E-12
-3.494246155518682E-13
-1.9389108116902938E-14
-9.49457132358936E-16
-4.1030431280920914E-17
-1.56476813659005E-18
-5.266318208946339E-20
-1.564146370514263E-21
-4.099783057398654E-23
-9.483257701303484E-25
-1.9358309065943301E-26
-3.4873093738429984E-28
-5.544044734613293E-30
-7.778147338518532E-32
-9.630277377026418E-34
-1.0522395407600383E-35
-1.0146204932128536E-37
-8.633876519736906E-40
-6.48367485040936E-42
-4.2968462335423377E-44
-2.512994790512053E-46
-1.2970196481761835E-48
-5.907649392579699E-51
-2.374630608771267E-53
-8.423461613028649E-56
-2.6369283627070255E-58
-7.284827171586287E-61
-1.7760425450269844E-63
-3.8212079111818554E-66
-7.255396684989713E-69
-1.215723599276242E-71
-1.7977186461959056E-74
-2.345966411248237E-77
-2.7016870891175118E-80
-2.745753184108738E-83
-2.462641168161217E-86
-1.9491890620571396E-89
-1.3615073396325129E-92
-8.392651680628921E-96
-4.565534217253115E-99
-2.1917811924348184E-102
-9.285728485889478E-106
-3.4717461014683064E-109
-1.1454948028216926E-112
-3.3354273119108913E-116
-8.570832920051439E-120
-1.9436039291621578E-123
-3.8896067804141885E-127
-6.869368585569148E-131
-1.0706342479583337E-134
-1.472579107665503E-138
-1.787431175444581E-142
-1.914666827996793E-146
-1.809965466285981E-150
-1.5099430073987104E-154
-1.111639608541749E-158
-7.222385423921093E-163
-4.141050246051504E-167
-2.095335302988528E-171
-9.356420917718433E-176
-3.6870511545265122E-180
-1.2822176946995482E-184
-3.935116185625068E-189
-1.0657774919083312E-193
-2.5473505837769963E-198
-5.373089640104163E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:45>
-2.089547401462006E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:44>
-4.439642961829059E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:43>
-8.32447890988866E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:42>
-1.3774608479269945
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:41>
-2.0114751149546417
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:40>
-2.5921686788447715
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsNitroOxygen>
-joelib2.feature.types.atomlabel.AtomIsNitroOxygen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:9>
-2.3645639307260375
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:8>
-2.4588653294470038
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:7>
-2.5839580839574814
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:6>
-2.6453295907162286
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:5>
-2.6618741154972185
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:4>
-2.805329880123952
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:3>
-3.499161821626497
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:2>
-3.507176296389558
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:1>
-3.5521713524150003
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:0>
-3.5576947141836666
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:39>
-2.947983494742576
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:38>
-2.9586938623172143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:37>
-2.6205244020734804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:36>
-2.0482812041717002
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:35>
-1.412876317498653
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:34>
-8.600662497133714E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:33>
-4.6203285576818265E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:32>
-2.1904180440962578E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:31>
-9.164195620373511E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:30>
-3.3835678372158125E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:29>
-1.1024746679043053E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:28>
-3.170118850928124E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:27>
-8.044437174570601E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:26>
-1.8014780635612255E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:25>
-3.5602089382521095E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:24>
-6.209193418600392E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:23>
-9.556702904028434E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:22>
-1.298058232038892E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:99>
-5.719830960939378
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:21>
-1.555942203124595E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:98>
-7.020312317593605
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:20>
-1.645909454271805E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:97>
-9.316131558632966
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:96>
-1.1967973466569745E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:95>
-1.4064276184770952E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:94>
-1.4834089712025591E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:93>
-1.4093004727906216E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:92>
-1.2464270574474854E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:91>
-1.12518439596871E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:90>
-1.2043774635092683E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:19>
-1.53649663431115E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:18>
-1.2658157085640694E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:17>
-9.202854224254402E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:16>
-5.904563517140822E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:15>
-3.3432299526432888E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:14>
-1.67054390266232E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:13>
-7.366526106531346E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:12>
-2.8666902229696003E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:89>
-1.6206913405644173E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:11>
-9.844915488887919E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:88>
-2.4392153108237967E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:10>
-2.9837086529715335E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:87>
-3.6162094916157656E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:86>
-4.9919021255310426E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:85>
-6.3267213870341884E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:84>
-7.368985879835738E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:83>
-7.919865698903486E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:82>
-7.87169838615958E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:81>
-7.225103691914995E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:80>
-6.097023027578234E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:79>
-4.710364106195545E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:78>
-3.3483830253338844E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:77>
-2.2852911621173668E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:76>
-1.7312677779714207E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:75>
-1.8121563141179585E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:74>
-2.5596143315949746E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:73>
-3.876710458436714E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:72>
-5.492111420497043E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:71>
-6.973571647550487E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:70>
-7.860432921277481E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:69>
-7.87926277450822E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:68>
-7.10986987137335E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:67>
-5.97544259359351E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:66>
-5.046366401010214E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:65>
-4.7681600618596846E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:64>
-5.2555579941799344E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:63>
-6.243838781641819E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:62>
-7.214556449551417E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:61>
-7.641743866365233E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:60>
-7.24052304232811E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:59>
-6.082541656955563E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:58>
-4.516607425083622E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:57>
-2.9618909886058137E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:56>
-1.7168123571727453E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:55>
-8.87082936009042
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:54>
-4.332911703849808
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:53>
-2.6868995426664397
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:52>
-3.3916931008053126
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:51>
-6.544833659239992
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:50>
-1.2679742969098788E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:49>
-2.2153101103883625E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:48>
-3.441167193957165E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:47>
-4.768822716289896E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:46>
-5.967118200241403E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:45>
-6.907334747162405E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:44>
-7.704440864746135E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:43>
-8.69589224110145E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:42>
-1.02037108596276E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:41>
-1.221176080469776E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:40>
-1.4213284991123624E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:39>
-1.540211450175544E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:99>
-4.711301486400577
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:38>
-1.512179409767989E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:98>
-6.122840712377621
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:37>
-1.3262588757653515E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:97>
-8.41000385085655
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:36>
-1.0321605706435194E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:96>
-1.0959386713238821E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:35>
-7.106215047835505E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:95>
-1.2939849553784681E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:34>
-4.322338155144654E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:94>
-1.3648353110941793E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:33>
-2.321664740468339E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:93>
-1.2898468798636385E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:32>
-1.1026765492094437E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:92>
-1.1205312170950252E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:31>
-4.6986458395445965
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:91>
-9.653127337757917
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:30>
-2.0325337847491673
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:90>
-9.534426268796796
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:12>
-7.848012926289323E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:11>
-1.0000000000000163E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:10>
-1.3384442516798342E-1
-
-> <joelib2.feature.types.GeometricalShapeCoefficient>
-3.582847637889892
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:29>
-1.5769852433483695
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:89>
-1.1935830351336767E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:28>
-2.9335226388597127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:88>
-1.738910267163411E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:27>
-6.678488716874047
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:87>
-2.564710458342828E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:26>
-1.4025769432373778E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:86>
-3.5657280590197736E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:25>
-2.6121203233259795E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:85>
-4.5785721066899015E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:24>
-4.295332867549907E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:84>
-5.421554785125669E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:23>
-6.233578428533382E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:83>
-5.934125449106201E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:22>
-7.983507629773965E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:82>
-6.006501471847855E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:21>
-9.023261056803084E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:81>
-5.6050567387999635E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:20>
-9.000083155118904E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:80>
-4.7945031712319654E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:19>
-7.922143748306863E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:79>
-3.738375141710447E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:18>
-6.15392372225923E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:78>
-2.659566760745736E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:17>
-4.218661630691083E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:77>
-1.7738561863146135E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:16>
-2.5521751211861204E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:76>
-1.235411386146635E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:15>
-1.3625719438409957E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:75>
-1.1190923804463925E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:14>
-6.4198016122558235
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:74>
-1.4255816059029277E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:13>
-2.669297418038704
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:73>
-2.079261042873503E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:12>
-9.7945732594922E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:72>
-2.9153912546279802E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:11>
-3.171664674944556E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:71>
-3.690839297432336E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:10>
-9.063630769592158E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:70>
-4.152131355083529E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:69>
-4.1450547154629E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:68>
-3.697881974299955E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:67>
-3.013776403527345E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:66>
-2.370376793330865E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:65>
-1.9879736110992397E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:64>
-1.938883498908621E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:63>
-2.1346579311221472E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:62>
-2.384904647271168E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:61>
-2.4945138840580714E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:60>
-2.3531422640849065E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:59>
-1.9738238105168676E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:58>
-1.4649366045402664E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:57>
-9.606101744866727
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:56>
-5.572147777153831
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:55>
-2.8955860909368387
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:54>
-1.467550701095165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:53>
-1.0514857927484587
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:52>
-1.5578488308789966
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:51>
-3.149680990881272
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:50>
-6.146090309178205
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:49>
-1.0741719845107598E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:48>
-1.6660772425963906E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:47>
-2.3004057600569805E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:46>
-2.855506703331979E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:45>
-3.252294533866796E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:44>
-3.524144978714073E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:43>
-3.81495717587251E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:42>
-4.2796053679010875E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:41>
-4.94341698147534E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:40>
-5.630188765140665E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:39>
-6.0326719037032E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:38>
-5.891125435004888E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:37>
-5.154140754731062E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:36>
-4.006781967503217E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:35>
-2.757220674466066E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:34>
-1.6766855814593033E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:33>
-9.004496031992398
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:32>
-4.27391492730668
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:31>
-1.8110536931452177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:30>
-7.490106634998228E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:29>
-4.9092918406872355E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:28>
-8.105184209624414E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:27>
-1.8072301612945274
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:26>
-3.7864592729621633
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:25>
-7.0499479034735195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:24>
-1.1592403729024246E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:23>
-1.6823192903622797E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:22>
-2.15456780205246E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:21>
-2.4351486794015063E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:20>
-2.428868667513716E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:19>
-2.137941311062936E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:18>
-1.660736453266816E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:17>
-1.1384628156569596E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:16>
-6.887318614276782
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:15>
-3.677008981524909
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:14>
-1.7324168506344704
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:13>
-7.203163957356458E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:12>
-2.643062259719043E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:11>
-8.558638419924097E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:10>
-2.445767427237507E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInConjEnvironment>
-joelib2.feature.types.atomlabel.AtomInConjEnvironment
-197
-3.7186828134320703E-11
-4.5417889955946463E-10
-4.8952848024554575E-9
-4.656313003542916E-8
-3.908585010290446E-7
-2.895410537730213E-6
-1.89284011783421E-5
-1.0920207892205515E-4
-5.559824377102483E-4
-2.4980690190942885E-3
-9.905148389714284E-3
-3.4660173454192054E-2
-1.0703200728528973E-1
-2.916821158379949E-1
-7.014861904699753E-1
-1.4888181101476294
-2.7885430455253473
-4.609207455371236
-6.723390734748873
-8.654931597231553
-9.832232088571695
-9.857205214860937
-8.721048230953325
-6.809213733497745
-4.691808483941452
-2.853081101822228
-1.5316678196382507
-7.282249351025758E-1
-3.1568357878274056E-1
-1.5587466157559285E-1
-1.7179124834672857E-1
-3.772150408881503E-1
-8.793195598980553E-1
-1.8500604978709432
-3.4443035267384667
-5.663776074033756
-8.23068943296516
-1.0588587755091876E1
-1.2105937304080276E1
-1.2404919593343932E1
-1.1593725828390717E1
-1.0207344985436297E1
-8.87534785778573
-7.954013463627279
-7.382626803586
-6.834857170463315
-6.011551471545646
-4.847170058091284
-3.512074594237615
-2.2649099443586844
-1.2964875447814284
-6.660482269670926E-1
-3.345237168165501E-1
-2.3883471915404864E-1
-3.5245219733628497E-1
-7.059663025406924E-1
-1.3617290347912534
-2.3482138930506613
-3.5805886034398013
-4.82186356524015
-5.7393267553642335
-6.055606350992626
-5.712145652319594
-4.931745625642819
-4.127264636236207
-3.7060189627070264
-3.8775028417669333
-4.5567111202702595
-5.403194888660086
-5.980301463430911
-5.963617100151521
-5.2905399813100935
-4.167814844493328
-2.9456353382611886
-1.95443797535859
-1.4050983486581985
-1.3794798204543945
-1.865572676831569
-2.782798006093942
-3.98612974373036
-5.273943244414397
-6.418297465178928
-7.207974475442738
-7.4860272349936965
-7.180343091619394
-6.332611803721025
-5.1110028162304
-3.777991539122246
-2.6100198273737165
-1.807053868127148
-1.4386786114423271
-1.4429752750979472
-1.66424127519659
-1.9111250732173153
-2.0224143911989736
-1.9226444006624843
-1.6425041554183968
-1.291048110537804
-9.954702050149614E-1
-8.434773053652946E-1
-8.568306859201557E-1
-1.0027248562149813
-1.230319144841645
-1.508709435982298
-1.8400161487346305
-2.233731830385228
-2.658620477996892
-3.0158699757838217
-3.1694385840664445
-3.022275060958881
-2.5817055745491317
-1.961504924678469
-1.3204680444265866
-7.860779848620019E-1
-4.133948296041695E-1
-1.9195707025358194E-1
-7.868113361666151E-2
-2.8464783117119103E-2
-9.088398470974259E-3
-2.5609119909546715E-3
-6.368285205782672E-4
-1.3975496931136502E-4
-2.7066186743076675E-5
-4.625950928348525E-6
-6.977319888861974E-7
-9.287304341101454E-8
-1.0909479526637968E-8
-1.1309193561594865E-9
-1.034599976708459E-10
-8.35269257982053E-12
-5.951051783338132E-13
-3.741744731299981E-14
-2.0761932514876143E-15
-1.0166573063482308E-16
-4.393337712792318E-18
-1.6754357646228794E-19
-5.638637381370247E-21
-1.6746873558898078E-22
-4.389413624727892E-24
-1.0152955067221835E-25
-2.0724860301060005E-27
-3.7333950750374813E-29
-5.935119661651093E-31
-8.326609534950166E-33
-1.0309084758914822E-34
-1.1263807298171681E-36
-1.0860842214535636E-38
-9.241766415021672E-41
-6.940003054035753E-43
-4.599149493610098E-45
-2.689729350126657E-47
-1.3882025198433255E-49
-6.322811952375115E-52
-2.5414460423339068E-54
-9.01497885467247E-57
-2.822030621913606E-59
-7.796001650203643E-62
-1.9006200813164904E-64
-4.089139207102848E-67
-7.763931022971388E-70
-1.3009021514052297E-72
-1.9236266549622348E-75
-2.5102104399629364E-78
-2.8907641986043956E-81
-2.9378417221152123E-84
-2.6348585883881004E-87
-2.0854482633652596E-90
-1.456648343610235E-93
-8.978901541172287E-97
-4.884328780384923E-100
-2.34476736908933E-103
-9.933626438171394E-107
-3.7138903481587615E-110
-1.2253594970550045E-113
-3.567887531072269E-117
-9.167944623678395E-121
-2.0789593505719782E-124
-4.16038196339191E-128
-7.347398628323997E-132
-1.1451099586232278E-135
-1.5749761119973592E-139
-1.9116744752660843E-143
-2.0477036415557438E-147
-1.9356795174486146E-151
-1.614778644801969E-155
-1.18879160857481E-159
-7.723455616348464E-164
-4.428236122719756E-168
-2.2405935231936244E-172
-1.0004803723524618E-176
-3.9424596805189264E-181
-1.3710053162609006E-185
-4.2075008071110783E-190
-1.1395213536143396E-194
-2.7235410069743714E-199
-5.744583680643771E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:80>
-0.0
-
-> <joelib2.feature.types.PolarSurfaceArea>
-6.643E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:60>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsChiral>
-joelib2.feature.types.atomlabel.AtomIsChiral
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:34>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:33>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:32>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:31>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:30>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:99>
-3.6235408993717813
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:98>
-4.3735407206445265
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:97>
-5.7540820017843535
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:96>
-7.366847535217086
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:95>
-8.646348777166079
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:94>
-9.113997134421648
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:93>
-8.651525174077168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:92>
-7.635053561879853
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:91>
-6.854796640775047
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:90>
-7.270092788933639
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum>
-joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum
-13
-4.311203554281301
-4.170482016225992
-4.149255516554644
-4.123362400512138
-4.018977202134499
-3.903188215597471
-3.851261761756895
-3.833315839368168
-3.6965536810723565
-1.9952408652631475
-1.9784510594446554
-1.9727872940564875
-9.959205937322574E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:89>
-9.700572035377418
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:88>
-1.4527698195785865E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:87>
-2.147406588612606E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:86>
-2.9566517679792142E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:85>
-3.736307537880704E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:84>
-4.336981839097487E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:83>
-4.6436210774095215E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:82>
-4.5976669193469796E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:81>
-4.204863010383309E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:80>
-3.537073873066345E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:79>
-2.7243460216565364E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:78>
-1.9280054600721005E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:77>
-1.3008249117864308E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:76>
-9.557470146092202
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:75>
-9.554638682321297
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:74>
-1.3103058853266642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:73>
-1.964532114395059E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:72>
-2.7756415911346032E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:71>
-3.521882909511419E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:70>
-3.9687106856588166E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:9>
-2.2481562447542788E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:8>
-5.003585872102249E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:7>
-9.8276440284501E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:6>
-1.7034550189250374E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:5>
-2.6057042189587864E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:4>
-3.517489059057351E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:3>
-4.1903817293997315E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:2>
-4.405422980063138E-9
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInRing>
-joelib2.feature.types.atomlabel.AtomInRing
-7.950694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:1>
-4.087284152470355E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:0>
-3.3465340102992245E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:69>
-3.976857352380303E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:12>
-8.256004141004651E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:68>
-3.585449825277237E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:11>
-9.331228623930408E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:67>
-3.0066461246929734E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:10>
-5.1492652665977225E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:66>
-2.5267218548545234E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:65>
-2.3695272532539175E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:64>
-2.5938114999140637E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:63>
-3.069571588259547E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:62>
-3.5409924154933805E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:61>
-3.7484127157193754E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:60>
-3.5508636132315495E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValence>
-joelib2.feature.types.atomlabel.AtomValence
-7
-1.2E2
-1.32E2
-1.56E2
-1.46E2
-1.06E2
-6.0E1
-1.6E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:59>
-2.9827566153626574E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:58>
-2.2148020183058627E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:57>
-1.452427597086049E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:56>
-8.419720597485963
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:55>
-4.354161817122681
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:54>
-2.138612155228335
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:53>
-1.3576574720540542
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:52>
-1.7650601623575684
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:51>
-3.4377898989834907
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:50>
-6.669530783624022
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:195>
-3.064931745375067E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:194>
-1.453095895479686E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:49>
-1.1651379725680323E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:193>
-6.079683001848984E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:48>
-1.8086511498983327E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:192>
-2.2448161895741948E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:47>
-2.50254038164936E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:191>
-7.314654659826641E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:46>
-3.1208499940754784E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:190>
-2.103391230994517E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:45>
-3.58827995653783E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:44>
-3.955097287962485E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:43>
-4.3897844430169336E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:42>
-5.061127025458659E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:41>
-5.975773607227465E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:40>
-6.898940798342252E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:195>
-3.266165399352252E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:194>
-1.548448535339716E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:193>
-6.478412064544479E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:192>
-2.3919580101268624E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:191>
-7.79384430082126E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:190>
-2.2411095709773608E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:189>
-5.337765396266625E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:188>
-1.1953968184813571E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:187>
-2.362533091114135E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:186>
-4.1205661987232665E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:185>
-6.342333603532258E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:184>
-8.614983680835394E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:39>
-7.444825824190967E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:183>
-1.0326972656630293E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:38>
-7.294905811716119E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:182>
-1.092458092162412E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:37>
-6.3922740141255275E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:181>
-1.0198815508416944E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:36>
-4.972804542909986E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:180>
-8.402487522879213E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:35>
-3.423077869830872E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:34>
-2.0819246472307565E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:33>
-1.1182424526153081E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:32>
-5.311464261353857
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:31>
-2.2649487805405286
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:30>
-9.854892029490546E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:189>
-5.6870578472326576E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:188>
-1.273577541428487E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:187>
-2.5169600882224607E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:186>
-4.389756762924614E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:185>
-6.756437675076551E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:184>
-9.177159588767436E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:183>
-1.1000488817096048E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:182>
-1.1636674177600128E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:181>
-1.0863229524971255E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:180>
-8.949571203218065E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:179>
-6.109127760667831E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:178>
-3.919798387643168E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:177>
-2.219532164712843E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:176>
-1.1091041926819524E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:175>
-4.890986249678352E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:174>
-1.9034160521786388E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:29>
-7.796187282239687E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:173>
-6.537086084771398E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:28>
-1.4673526002641284
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:172>
-1.981289196681592E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:27>
-3.3469475595183913
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:171>
-5.299375940959012E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:26>
-7.030629140894436
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:170>
-1.2508774943738162E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:25>
-1.3094090953674147E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:24>
-2.153202693066611E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:23>
-3.124859535109471E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:22>
-4.002134694279782E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:21>
-4.523414146189666E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:20>
-4.511845538651705E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:179>
-6.506668640626195E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:178>
-4.174729528915164E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:177>
-2.3638025017185755E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:176>
-1.1811558977639836E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:175>
-5.208545332844422E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:174>
-2.026930532714345E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:173>
-6.961045488776225E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:172>
-2.1097124683116345E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:171>
-5.642677871592832E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:170>
-1.3318657083389776E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:169>
-2.60566163606536E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:168>
-4.789988266519222E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:167>
-7.770770292935391E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:166>
-1.1125175833683876E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:165>
-1.4056036851596405E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:164>
-1.567227636201197E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:19>
-3.9715066215413074E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:163>
-1.5421068503465458E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:18>
-3.0851021771667185E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:162>
-1.3390908493672112E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:17>
-2.1149349146316762E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:161>
-1.0261688071210949E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:16>
-1.2794922356766307E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:160>
-6.939701121851573E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:15>
-6.831113418321403
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:14>
-3.2185371819407798
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:13>
-1.3382546421787085
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:12>
-4.9105730924086216E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:11>
-1.5901525657333196E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:10>
-4.5442121878437575E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:169>
-2.7742705211819425E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:168>
-5.09976739325208E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:167>
-8.273039906247197E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:166>
-1.1843854440364198E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:165>
-1.4963534667425865E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:164>
-1.6683551937966184E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:163>
-1.6415572440837991E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:162>
-1.425399942568338E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:161>
-1.0922715771391344E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:160>
-7.386483280431403E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:159>
-4.1416740337941695E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:158>
-2.1813444766949954E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:157>
-1.0138781990485602E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:156>
-4.158727897847789E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:155>
-1.5053878886102513E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:154>
-4.808941792534721E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:153>
-1.3557006803561496E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:152>
-3.3728055081989915E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:151>
-7.405117836213141E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:150>
-1.434781736692679E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:150>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsNitrogen>
-joelib2.feature.types.atomlabel.AtomIsNitrogen
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:159>
-4.4081665657954895E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:158>
-2.3216217521240729E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:157>
-1.0790414373710549E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:156>
-4.4258630576420285E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:155>
-1.6020313562105393E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:154>
-5.11749283129404E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:153>
-1.4426356643598013E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:152>
-3.588965443242692E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:151>
-7.87943504381194E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:150>
-1.5266309871530476E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:149>
-2.4533126428263823E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:148>
-3.7019721292107703E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:147>
-4.929769158861414E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:146>
-5.793395972299336E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:145>
-6.008319703629467E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:144>
-5.499029440034197E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:143>
-4.4415263900796944E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:142>
-3.165859520299609E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:141>
-1.9914262326301072E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:140>
-1.1054777307735233E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:149>
-2.6102749627681363E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:148>
-3.938688480400399E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:147>
-5.244815298804031E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:146>
-6.163422724525306E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:145>
-6.391854825968483E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:144>
-5.849854181117836E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:143>
-4.724723189983668E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:142>
-3.3676030082983784E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:141>
-2.1182567500241964E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:140>
-1.1758434381969683E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:139>
-5.415629732782273E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:138>
-2.3413218619038315E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:137>
-8.932776492357332E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:136>
-3.007634139086861E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:135>
-8.936690857574201E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:134>
-2.3433742583670686E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:133>
-5.422752286830519E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:132>
-1.107416700906867E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:131>
-1.9957933140908195E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:130>
-3.174192426322204E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:139>
-5.760147328190166E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:138>
-2.490180763973949E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:137>
-9.500388103074157E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:136>
-3.198637401265884E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:135>
-9.503900172490521E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:134>
-2.4920222276293262E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:133>
-5.7665378738258695E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:132>
-1.177583136088099E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:131>
-2.1221750253432744E-13
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount
-7
-2.6E1
-6.0
-4.0
-2.0
-6.0
-1.2E1
-6.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:130>
-3.3750795678437495E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:129>
-4.455168497498601E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:128>
-5.518336969013387E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:127>
-6.032057978171691E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:126>
-5.818834741077656E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:125>
-4.953587036860867E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:124>
-3.7214903704290445E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:123>
-2.4673312584057328E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:122>
-1.443616199470771E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:121>
-7.454015362409976E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:120>
-3.3965977265019874E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:129>
-4.7369634240099773E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:128>
-5.867177863875014E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:127>
-6.413154461996233E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:126>
-6.186249070432552E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:125>
-5.266188764715056E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:124>
-3.956205920099646E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:123>
-2.6228596478676083E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:122>
-1.5345654290157054E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:121>
-7.923388548361407E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:120>
-3.6103860780350512E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:119>
-1.3658886994179623E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:118>
-4.847390281063336E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:117>
-1.5182046017412676E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:116>
-4.1966084888938665E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:115>
-1.0238694221789688
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:114>
-2.205120730799118
-
-> <joelib2.feature.types.atomlabel.AtomType>
-13
-Car
-Car
-Car
-Car
-Car
-Car
-Cac
-O3
-C2
-O2
-C3
-Oco2
-Oco2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:113>
-4.193610266031385
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:112>
-7.046300938264455
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:111>
-1.0472325580365625E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:110>
-1.3797302029437457E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:119>
-1.4518354146126719E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:118>
-5.1524040354257526E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:117>
-1.6137883624394544E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:116>
-4.461263304578038E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:115>
-1.0886898205778737
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:114>
-2.345876816065133
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:113>
-4.465783844392288
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:112>
-7.518791194224406
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:111>
-1.1219365419423694E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:110>
-1.4897614767388223E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:109>
-1.6183126086562545E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:108>
-1.7033378041980885E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:107>
-1.631559582939791E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:106>
-1.4542268411516325E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:105>
-1.2416470371206536E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:104>
-1.0428515721354568E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:103>
-8.707859529728555
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:102>
-7.1834243066947225
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:101>
-5.848606736345003
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:100>
-4.891739946923515
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:109>
-1.7737326959500763E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:108>
-1.9192411638965964E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:107>
-1.9284311280711904E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:106>
-1.8515029444450754E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:105>
-1.744435555193325E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:104>
-1.6291556643912998E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:103>
-1.4902128983497638E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:102>
-1.3076895664938585E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:101>
-1.0941432442249681E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:100>
-9.03452736511839
-
-> <joelib2.feature.types.count.NO2Groups>
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:9>
-9.99401155755095E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:8>
-1.751934258516733
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:7>
-1.893481252102945
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:6>
-1.9803831711376056
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:5>
-2.0721517476876
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:4>
-2.2370471289433125
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:3>
-2.8511225469931523
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:2>
-3.0256828540424574
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:1>
-3.0390826676131795
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:0>
-3.204745033197864
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomMass>
-joelib2.feature.types.atomlabel.AtomMass
-197
-7.859248913615452E-9
-9.599170362399122E-8
-1.0346645010138106E-6
-9.841891931068187E-6
-8.261726784512897E-5
-6.120350009901845E-4
-4.001242595086162E-3
-2.3084831095441533E-2
-1.1753621818862248E-1
-5.281167209797136E-1
-2.094118806674904
-7.328007577336659
-2.2629955297788307E1
-6.167294340868709E1
-1.4832653444269778E2
-3.1481558006711344E2
-5.896669384277926E2
-9.746990283822444E2
-1.4218293721419022E3
-1.8303646678343086E3
-2.0794139831169186E3
-2.084766851245857E3
-1.8445364734075263E3
-1.4402253713793484E3
-9.924058855397138E2
-6.03510303973263E2
-3.240505542656897E2
-1.5428269348216241E2
-6.77036439019737E1
-3.618100592529507E1
-4.6180650170665444E1
-1.0644736886336204E2
-2.497183532653821E2
-5.257567923018904E2
-9.788224760841915E2
-1.6092663428474816E3
-2.3374809010654394E3
-3.003691710756437E3
-3.4252323149943763E3
-3.489789376524784E3
-3.2225078753670077E3
-2.772215511633212E3
-2.32129236622899E3
-1.983821214163829E3
-1.7624099010845632E3
-1.583142681304222E3
-1.3691701171656114E3
-1.0948276539841515E3
-7.902290587209046E2
-5.087818314618754E2
-2.91221449675218E2
-1.5030556348141744E2
-7.784232041712903E1
-6.154331914928337E1
-9.909093914686828E1
-2.0279662730984492E2
-3.9246018846917906E2
-6.770776449261888E2
-1.03247757620703E3
-1.390435308244582E3
-1.655112797080246E3
-1.7467308978917893E3
-1.6488194046694534E3
-1.4263393585241452E3
-1.1993054162065528E3
-1.0860337666410169E3
-1.1470162718907914E3
-1.3563398585825644E3
-1.612839044229523E3
-1.7869545479699118E3
-1.7825367757052288E3
-1.5813653752397927E3
-1.2453683757534002E3
-8.789415406191886E2
-5.800183694965217E2
-4.1001328886059304E2
-3.907932605341443E2
-5.151503067677197E2
-7.54711640722555E2
-1.0622232462651039E3
-1.376051225622346E3
-1.6323894533353055E3
-1.7807157696881752E3
-1.794048452110486E3
-1.6714984962243389E3
-1.4368244269367842E3
-1.1348524065120755E3
-8.228355477470055E2
-5.555400004913545E2
-3.696405179904364E2
-2.753227869300597E2
-2.578536066615087E2
-2.860559041729768E2
-3.2362518027112264E2
-3.407258962272696E2
-3.231189003949131E2
-2.7510299538018114E2
-2.1445132074336595E2
-1.6215817132080312E2
-1.3291094563345166E2
-1.3098504266231984E2
-1.5243263878601493E2
-1.9111097918075808E2
-2.4436108559030606E2
-3.140147768016974E2
-4.008606766368609E2
-4.960050084476884E2
-5.770958071391842E2
-6.155029578631805E2
-5.916612288558604E2
-5.075465738780198E2
-3.864542054070988E2
-2.6044310979637197E2
-1.5512788738286898E2
-8.16033801428821E1
-3.7897030185626335E1
-1.5534557376475451E1
-5.620149373557424
-1.7944494470350971
-5.056365642961931E-1
-1.2573734587849927E-1
-2.7593450309590282E-2
-5.343948755825925E-3
-9.133399206960153E-4
-1.377577793244285E-4
-1.8336362724929088E-5
-2.1538900414508257E-6
-2.2327859985302364E-7
-2.042602621019388E-8
-1.6490501807981679E-9
-1.174889586234924E-10
-7.38709068985158E-12
-4.0988591919476755E-13
-2.0070849714769014E-14
-8.673246905903949E-16
-3.307583764150506E-17
-1.1131487008001254E-18
-3.306044589653668E-20
-8.665176642191354E-22
-2.0042843002493585E-23
-4.091234938442029E-25
-7.369918835148294E-27
-1.171612997964456E-28
-1.643685968931E-30
-2.0350107383576574E-32
-2.22345197406878E-34
-2.1438874987536452E-36
-1.8242712805483395E-38
-1.3699037072228162E-40
-9.07828581004977E-43
-5.309221599176271E-45
-2.740129222159345E-47
-1.2480282804194018E-49
-5.016386605785823E-52
-1.77938843328325E-54
-5.570109301609197E-57
-1.5387563643443956E-59
-3.7513639245592658E-62
-8.07089549109001E-65
-1.5323834060360735E-67
-2.5675939739577875E-70
-3.796631491245152E-73
-4.954316349146275E-76
-5.70534897083212E-79
-5.798209233962928E-82
-5.200184394650105E-85
-4.1158239946794846E-88
-2.8748026491516155E-91
-1.7720357065741846E-94
-9.639401982507884E-98
-4.62744115931406E-101
-1.960400972621377E-104
-7.329293345128396E-108
-2.4182015182596332E-111
-7.0410279052680695E-115
-1.8092260496396876E-118
-4.102634137971138E-122
-8.210052558513562E-126
-1.4499141087339906E-129
-2.2597053041964156E-133
-3.1079535884945146E-137
-3.7723365821134836E-141
-4.0407272476223115E-145
-3.8196346801467564E-149
-3.186378111700124E-153
-2.3457729987037645E-157
-1.5240101045379665E-161
-8.737816110089079E-166
-4.421108216532768E-170
-1.9741156013879874E-174
-7.779061531826936E-179
-2.7051728706169348E-183
-8.301871953325336E-188
-2.2483826662900383E-192
-5.373751965484084E-197
-1.1334391150377568E-201
-0.0
-
-> <joelib2.feature.types.count.HeavyBonds>
-13
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow>
-joelib2.feature.types.atomlabel.AtomENAllredRochow
-13
-3.5576947141836666
-3.5521713524150003
-3.507176296389558
-3.499161821626497
-2.805329880123952
-2.6618741154972185
-2.6453295907162286
-2.5839580839574814
-2.4588653294470038
-2.3645639307260375
-2.347213377713061
-2.3240304223050585
-2.192631084899241
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative>
-joelib2.feature.types.atomlabel.AtomIsNegative
-13
-1.012720886385729
-3.241846935130252E-1
-3.1834483432029204E-1
-2.576826645784734E-1
-2.568353368002547E-1
-2.3014674005794422E-1
-2.1928283771095186E-1
-1.6344122633003813E-1
-1.6149763253587515E-1
-1.369655455344431E-1
-1.3384442516798342E-1
-1.0000000000000163E-3
-7.848012926289323E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsUnsaturated
-7
-1.4E1
-1.2E1
-1.4E1
-1.0E1
-4.0
-2.0
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:12>
-9.959205937322574E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:11>
-1.9727872940564875
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:10>
-1.9784510594446554
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:99>
-8.234341199989802E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:98>
-4.792246309734788E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:97>
-2.4612889076863865E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:96>
-1.1155762172615508E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:95>
-4.462200591256701E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:94>
-1.5751144711277785
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:93>
-4.906686869114199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:92>
-1.3488937893230965E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:91>
-3.2725052840481325E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:90>
-7.006419678701144E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:89>
-1.323808388010646E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:88>
-2.2073301697665332E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:87>
-3.2480496532118593E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:86>
-4.2178507685263537E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:85>
-4.8336249528356484E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:84>
-4.888412879382464E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:83>
-4.362907437193419E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:82>
-3.4363493442602686E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:81>
-2.388536087336986E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:80>
-1.4651412376863348E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:79>
-7.931225480447812E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:78>
-3.788898447873685E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:77>
-1.5972529246356375E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:76>
-5.935687354822951
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:75>
-1.906065010628884
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:74>
-3.171865822479555E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:73>
--1.0582065262608373
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeteroValence>
-joelib2.feature.types.atomlabel.AtomHeteroValence
-7
-7.8E1
-8.2E1
-1.12E2
-9.0E1
-6.6E1
-3.6E1
-1.6E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:72>
--5.111233714584531
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:71>
--1.9407081270662736E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:70>
--6.465881741228254E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomialCoefficients>
-joelib2.feature.types.CharacteristicPolynomialCoefficients
-7
-7.1284E4
-1.4396E4
--2.2842E4
--3.7912E4
-0.0
-1.0716E4
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:69>
--1.900544530459589E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:68>
--4.929860732879529E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:67>
--1.1285065346415538E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:66>
--2.279747121468856E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:65>
--4.0642691650399256E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:64>
--6.394276884099272E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:63>
--8.877968577064761E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:62>
--1.087799762242171E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:61>
--1.1762442484981255E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:60>
--1.1224301191230703E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:59>
--9.45223929758947E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:58>
--7.024675074950674E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:57>
--4.607361520039738E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:56>
--2.6677542568530725E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:55>
--1.366680265051903E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:54>
--6.292963715328141E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:53>
--2.885014214800463E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:52>
--1.983117322486679E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:51>
--2.7929022513014417E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:50>
--5.088237341101242E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:49>
--8.836758510655138E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:48>
--1.381111781540866E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:47>
--1.9452625599349421E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:46>
--2.5191262833565484E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:45>
--3.113082037971686E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:44>
--3.8558131729467877E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:43>
--4.954910038640604E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:42>
--6.543417566694095E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:41>
--8.49204101624936E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:40>
--1.0341175419390633E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:78>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsUnsaturated>
-atom label
-versionID 695821252
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-0
-0
-1
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:39>
--1.1459509588912773E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:38>
--1.1368396632917194E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:37>
--1.0017478868981367E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:36>
--7.812372892989975E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:35>
--5.383608205367118E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:34>
--3.275761691026968E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:33>
--1.7590882250539548E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:32>
--8.322015294148794E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:31>
--3.414433140018513E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:30>
--1.0264766443425937E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:29>
-3.850486317752676E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:28>
-2.0614635070026782E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:27>
-5.190504321628243E2
-
-> <joelib2.feature.types.atomlabel.AtomInConjEnvironment>
-atom label
-versionID -1028165330
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-0
-0
-1
-1
-1
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:26>
-1.1017456579944396E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:25>
-2.054104794040445E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:24>
-3.3780102913860233E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:23>
-4.902184152562207E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:22>
-6.278111652626496E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:21>
-7.095473470963357E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:20>
-7.076962405878911E3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:53>
-0.0
-
-> <joelib2.feature.types.count.AromaticOHGroups>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:19>
-6.229104021870375E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:18>
-4.838574893368274E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:17>
-3.316824873400636E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:16>
-2.0065075829585471E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:15>
-1.0712041804153487E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:14>
-5.0468093864986724E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:13>
-2.09833456748679E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:12>
-7.699202776708428E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:11>
-2.4930441551398463E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:10>
-7.124056790088725
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:79>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomHeteroValence>
-atom label
-versionID 1168805983
-32-bit integer
-int
-13
-2
-2
-3
-2
-2
-2
-1
-2
-1
-1
-1
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:25>
-0.0
-
-> <joelib2.feature.types.Autocorrelation>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-7
-1.9710046785352529
--6.136612034785573E-1
-5.87213298181563E-1
--3.8136084184826335E-1
-8.728190215029864E-1
--7.293561494188716E-1
-2.7884353579351684E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:16>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:15>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:14>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:99>
-2.782171304978676E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:98>
-2.2210213918521378E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:97>
-1.5647134140902548E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:96>
-9.728145549386918E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:95>
-5.33750756478184E-68
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:94>
-2.5844024086997273E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:93>
-1.104320058205512E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:92>
-4.16430925027144E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:91>
-1.3858115498426348E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:90>
-4.069851558372476E-55
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass>
-joelib2.feature.types.atomlabel.AtomMass
-13
-1.60160287964956E1
-1.6011893083832703E1
-1.6000054402619114E1
-1.599813060799105E1
-1.2319712264843627E1
-1.2177015532244546E1
-1.2158379768942451E1
-1.2114138424207868E1
-1.1999626771302086E1
-1.1894309123652894E1
-1.1860384615717878E1
-1.1839972627427988E1
-1.1705349479379459E1
-
-> <joelib2.feature.types.atomlabel.AtomInTerminalCarbon>
-atom label
-versionID 1485850274
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-1
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:89>
-1.0547903594302858E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:88>
-2.4124977892977256E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:87>
-4.869460935266719E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:86>
-8.673772717020935E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:85>
-1.363478768090071E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:84>
-1.8914806855780268E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:83>
-2.3156271459568563E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:82>
-2.501776697932903E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:81>
-2.385292506566211E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:80>
-2.0070025965807868E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:99>
-5.858421839918689
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:98>
-7.189919373932527
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:97>
-9.540829133268018
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:96>
-1.2256431507645916E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:95>
-1.440317318310674E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:94>
-1.5191496052411551E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:93>
-1.4432515533348631E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:92>
-1.2764458276710528E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:91>
-1.1522638996941916E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:90>
-1.2333281090789296E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:79>
-1.4902784267828983E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:78>
-9.765625930790149E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:77>
-5.647366127355401E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:76>
-2.882073115572236E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:75>
-1.2980075951719298E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:74>
-5.1589659672362864E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:73>
-1.8095112266387012E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:72>
-5.601096959268742E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:71>
-1.5300234576408829E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:70>
-3.688385259056766E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:89>
-1.6596054853837984E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:88>
-2.4977421711866285E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:87>
-3.7029368797766686E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:86>
-5.111569040612193E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:85>
-6.478307699411026E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:84>
-7.545436215435966E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:83>
-8.109378374665764E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:82>
-8.059929135132627E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:81>
-7.397763065517756E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:80>
-6.2426460931344494E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:69>
-7.84671097013419E-16
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem>
-joelib2.feature.types.atomlabel.AtomInAromaticSystem
-7
-1.2E1
-1.2E1
-1.2E1
-6.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:68>
-1.4731678215793208E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:67>
-2.440787565555407E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:66>
-3.5687894856053786E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:65>
-4.604951605448399E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:64>
-5.243755131145667E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:63>
-5.2695427582193124E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:62>
-4.673224756111017E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:61>
-3.657409861689708E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:60>
-2.526061204444923E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:79>
-4.822821316941002E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:78>
-3.4283036164595316E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:77>
-2.3398400870544137E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:76>
-1.772620113851789E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:75>
-1.855491071132714E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:74>
-2.620869846883982E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:73>
-3.9695104593011045E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:72>
-5.623589910824292E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:71>
-7.140519120286848E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:70>
-8.048615166164436E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:59>
-1.5396694360757778E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:58>
-8.281799954953599E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:57>
-3.931299836908304E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:56>
-1.646884162289492E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:55>
-6.088471410879278E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:54>
-1.986453354856315E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:53>
-5.7198974243174425E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:52>
-1.4536896801865512E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:51>
-3.2614116148627537E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:50>
-6.461960733596551E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:69>
-8.067903695640081E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:68>
-7.28011052536595E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:67>
-6.1185650518885524E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:66>
-5.16731927970276E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:65>
-4.8825650300676074E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:64>
-5.3817778767069996E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:63>
-6.39387429911331E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:62>
-7.387956655481536E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:61>
-7.825426467070967E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:60>
-7.414566513819238E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation>
-joelib2.feature.types.atomlabel.AtomHybridisation
-13
-3.012709028600109
-2.3278334747988914
-2.2440976486500746
-2.2268605773721712
-2.1594963149695574
-2.138389742435702
-1.9992625536269373
-1.999
-1.8599226288895245
-1.8378564810526774
-1.7621024697658403
-1.7528461175178072
-1.6796229623207088
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:49>
-1.1317290564110563
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:48>
-1.755611669410733
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:47>
-2.4232451494542895
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:46>
-3.0055179043360716
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:45>
-3.417254386333094
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:44>
-3.691167519400617
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:43>
-3.9767974028606394
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:42>
-4.437344224662844
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:41>
-5.103266360126112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:40>
-5.79652698512311
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:59>
-6.228751622891377E1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsOxygen>
-joelib2.feature.types.atomlabel.AtomIsOxygen
-7.117361111111112E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:58>
-4.625176352465879E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:57>
-3.0330881761607234E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:56>
-1.758080815178935E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:55>
-9.084070574101458
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:54>
-4.437086632231609
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:53>
-2.751548655252604
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:52>
-3.4733795715499087
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:51>
-6.702510117475378
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:50>
-1.298523241911226E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:39>
-6.202366911292462
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:38>
-6.053212769405957
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:37>
-5.294832574561337
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:36>
-4.116028054523488
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:35>
-2.8325455150458327
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:34>
-1.7226757240097623
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:33>
-9.254257213412206E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:32>
-4.4011254955932505E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:31>
-1.8974118106581525E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:30>
-8.956426593276656E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:49>
-2.2686819450774397E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:48>
-3.524067877600525E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:47>
-4.883692677611858E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:46>
-6.110811833553059E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:45>
-7.073576029057378E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:44>
-7.889684325551721E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:43>
-8.904687810018439E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:42>
-1.0448364481183236E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:41>
-1.2504247996491821E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:40>
-1.4553494634652645E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume>
-joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume
-13
-2.1708260664458225
-2.071818959616573
-2.0471431504369946
-2.006242028916409
-1.9568558898324844
-1.8796565251965063
-1.7245183161796769
-1.6993569185672366
-1.6141782654539296
-1.6042711436770176
-1.5374983929745605
-1.462922191126895
-1.4547124758251402
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:29>
-8.910783490455598E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:28>
-1.8810203283683086E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:27>
-4.365237269205896E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:26>
-9.187673493797436E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:25>
-1.7115883903206668
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:24>
-2.8147682513746073
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:23>
-4.085202718559921
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:22>
-5.2323803714316055
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:21>
-5.914232032454793
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:20>
-5.899437722811377
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:39>
-1.577066016755326E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:38>
-1.54835768048346E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:37>
-1.3579868814847092E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:36>
-1.0568521305696191E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:35>
-7.2762091894648E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:34>
-4.425736153332667E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:33>
-2.3772030903607167E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:32>
-1.1290550439789577E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:31>
-4.811068547812028
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:30>
-2.081235680565491
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:9>
-6.167921345241612E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:8>
-1.3727001756135354E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:7>
-2.6960363533209725E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:6>
-4.672926938963641E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:5>
-7.1476854174404505E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:4>
-9.648394706613693E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:19>
-5.193212305899856
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:3>
-1.1493647817978031E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:18>
-4.034360727125659
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:2>
-1.2082975690610549E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:17>
-2.7658369265526335
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:1>
-1.120993540808622E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:16>
-1.6733685667627998
-
-> <joelib2.feature.types.atompair.TopologicalAtomPair>
-61
-1
-1
-joelib2.feature.types.atomlabel.AtomType
-joelib2.feature.types.atomlabel.AtomValence
-C
-Car
-2.0
-3.0
-C
-Car
-2.0
-1
-C
-C3
-1.0
-3.0
-C
-Car
-3.0
-1
-C
-Car
-2.0
-5.0
-O
-Oco2
-1.0
-2
-C
-Car
-2.0
-3.0
-C
-C2
-3.0
-1
-C
-Car
-2.0
-3.0
-C
-Cac
-3.0
-2
-C
-C3
-1.0
-6.0
-O
-Oco2
-1.0
-2
-C
-Car
-3.0
-0.0
-C
-Car
-3.0
-2
-C
-C3
-1.0
-2.0
-O
-O2
-1.0
-1
-C
-Car
-3.0
-3.0
-O
-Oco2
-1.0
-2
-C
-C3
-1.0
-2.0
-O
-O3
-2.0
-1
-C
-Car
-2.0
-3.0
-C
-Car
-3.0
-2
-C
-Car
-2.0
-3.0
-O
-Oco2
-1.0
-2
-C
-C3
-1.0
-1.0
-C
-C2
-3.0
-1
-C
-Car
-3.0
-1.0
-O
-O3
-2.0
-1
-O
-Oco2
-1.0
-0.0
-O
-Oco2
-1.0
-2
-C
-C2
-3.0
-0.0
-C
-C2
-3.0
-1
-C
-C2
-3.0
-5.0
-O
-Oco2
-1.0
-2
-C
-Car
-3.0
-2.0
-O
-O3
-2.0
-1
-C
-Cac
-3.0
-1.0
-C
-Car
-3.0
-1
-C
-Cac
-3.0
-1.0
-O
-Oco2
-1.0
-2
-C
-Car
-2.0
-1.0
-C
-Car
-2.0
-3
-C
-Car
-2.0
-2.0
-O
-O3
-2.0
-1
-C
-C3
-1.0
-4.0
-C
-Car
-2.0
-1
-O
-O2
-1.0
-0.0
-O
-O2
-1.0
-1
-C
-Car
-3.0
-4.0
-O
-O2
-1.0
-1
-C
-Car
-2.0
-4.0
-O
-O2
-1.0
-1
-C
-Cac
-3.0
-2.0
-C
-Car
-3.0
-1
-C
-Car
-2.0
-2.0
-C
-Car
-2.0
-2
-C
-Car
-2.0
-4.0
-O
-O3
-2.0
-1
-C
-C2
-3.0
-3.0
-C
-Car
-3.0
-1
-C
-Cac
-3.0
-5.0
-O
-O2
-1.0
-1
-C
-Car
-3.0
-1.0
-C
-Car
-3.0
-1
-C
-Car
-2.0
-2.0
-C
-Cac
-3.0
-1
-C
-Car
-2.0
-1.0
-C
-Car
-3.0
-2
-C
-C2
-3.0
-1.0
-O
-O2
-1.0
-1
-C
-C3
-1.0
-4.0
-C
-Car
-3.0
-1
-O
-Oco2
-1.0
-4.0
-O
-O3
-2.0
-2
-C
-C2
-3.0
-1.0
-O
-O3
-2.0
-1
-C
-Car
-2.0
-4.0
-C
-C2
-3.0
-2
-C
-Car
-3.0
-2.0
-O
-Oco2
-1.0
-2
-C
-Car
-2.0
-4.0
-C
-Cac
-3.0
-1
-C
-Car
-2.0
-2.0
-C
-Car
-3.0
-4
-C
-C3
-1.0
-5.0
-C
-Car
-2.0
-2
-C
-Car
-2.0
-5.0
-O
-O2
-1.0
-2
-C
-C3
-1.0
-5.0
-C
-Cac
-3.0
-1
-C
-Cac
-3.0
-3.0
-O
-O3
-2.0
-1
-C
-Car
-2.0
-4.0
-O
-Oco2
-1.0
-4
-O
-Oco2
-1.0
-2.0
-O
-Oco2
-1.0
-1
-O
-O3
-2.0
-0.0
-O
-O3
-2.0
-1
-C
-Car
-3.0
-3.0
-O
-O2
-1.0
-1
-C
-Cac
-3.0
-0.0
-C
-Cac
-3.0
-1
-C
-Car
-2.0
-5.0
-C
-C2
-3.0
-1
-O
-O2
-1.0
-6.0
-O
-Oco2
-1.0
-2
-C
-Car
-2.0
-3.0
-O
-O3
-2.0
-2
-C
-C3
-1.0
-6.0
-C
-Car
-2.0
-1
-C
-C3
-1.0
-0.0
-C
-C3
-1.0
-1
-O
-O2
-1.0
-2.0
-O
-O3
-2.0
-1
-C
-C2
-3.0
-4.0
-C
-Cac
-3.0
-1
-C
-Car
-2.0
-0.0
-C
-Car
-2.0
-4
-C
-C2
-3.0
-2.0
-C
-Car
-3.0
-1
-C
-Car
-2.0
-6.0
-O
-O2
-1.0
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjElectroTopolState:0>
-9.17794627064275E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:15>
-8.934491418986071E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:14>
-4.2097980097263354E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:13>
-1.7505151508120373E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:12>
-6.423676811610583E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:11>
-2.0802459458117158E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:10>
-5.945096098719593E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:29>
-1.6149557893158901
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:28>
-3.004365468144348
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:27>
-6.839847870248934
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:26>
-1.4364664867549084E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:25>
-2.6752356631477273E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:24>
-4.399118936942183E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:23>
-6.384197485228281E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:22>
-8.176409514526557E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:21>
-9.241286148021305E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:20>
-9.217548323031338E1
-
-> <joelib2.feature.types.WeightedBurdenModifiedEigenvalues>
-?
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:19>
-8.113563226875486E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:18>
-6.302618510656547E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:17>
-4.3205955115830115E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:16>
-2.6138423687951338E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:15>
-1.3954952745520076E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:14>
-6.574921027028588
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:13>
-2.73379474921425
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:12>
-1.0031236346395556
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:11>
-3.2483006167760886E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENPauling:10>
-9.282632560833137E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus>
-joelib2.feature.types.atomlabel.AtomIsPhosphorus
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.ElectrogeometricalState>
-joelib2.feature.types.ElectrogeometricalState
-1.6353472222222223
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum>
-joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum
-7
-3.14E2
-3.28E2
-3.88E2
-3.68E2
-3.0E2
-2.24E2
-8.4E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence:6>
-5.0E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence:5>
-1.32E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence:4>
-1.76E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence:3>
-2.16E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence:2>
-2.28E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence:1>
-1.92E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence:0>
-1.9E2
-
-> <joelib2.feature.types.count.SO2Groups>
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomBondOrderSum>
-joelib2.feature.types.atomlabel.AtomBondOrderSum
-13
-4.202924432217659
-4.031401023234582
-4.024166453093652
-3.84893841348425
-3.236986653949459
-3.070957835943985
-2.894058127572454
-2.752086537773052
-1.995222106713766
-1.9784515910708633
-1.9729703878289222
-9.968584539957996E-1
-9.949779831215528E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:9>
-1.024198998633813E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:8>
-2.2795055409380862E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:7>
-4.477237694839497E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:6>
-7.760556137932493E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:5>
-1.1871039010149588E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:4>
-1.6024991707617213E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:3>
-1.9090622448341488E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:2>
-2.0070378282790845E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:1>
-1.8621052363427857E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:9>
-5.426226768888919E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeteroValence:0>
-1.5246356786513645E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:8>
-1.2076646083774873E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:7>
-2.3719631231719707E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:6>
-4.111333628037777E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:5>
-6.288842268846124E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:4>
-8.489299939344858E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:3>
-1.0113145323672757E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:2>
-1.063197170030141E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:1>
-9.864034213801436E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.GraphPotentials:0>
-8.076227088992277E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInRingsCount>
-joelib2.feature.types.atomlabel.AtomInRingsCount
-197
-2.232679825334586E-11
-2.7267813955728867E-10
-2.938917462952756E-9
-2.7953593783254658E-8
-2.3463948849678491E-7
-1.7381119672428103E-6
-1.1362334995803113E-5
-6.554968698854356E-5
-3.3372354484999375E-4
-1.499395720713851E-3
-5.945096098719593E-3
-2.0802459458117158E-2
-6.423676811610583E-2
-1.7505151508120373E-1
-4.2097980097263354E-1
-8.934491418986071E-1
-1.6733685667627998
-2.7658369265526335
-4.034360727125659
-5.193212305899856
-5.899437722811377
-5.914232032454793
-5.2323803714316055
-4.085202718559921
-2.8147682513746073
-1.7115883903206668
-9.187673493797436E-1
-4.365237269205896E-1
-1.8810203283683086E-1
-8.910783490455598E-2
-8.956426593276656E-2
-1.8974118106581525E-1
-4.4011254955932505E-1
-9.254257213412206E-1
-1.7226757240097623
-2.8325455150458327
-4.116028054523488
-5.294832574561337
-6.053212769405957
-6.202366911292462
-5.79652698512311
-5.103266360126112
-4.437344224662844
-3.9767974028606394
-3.691167519400617
-3.417254386333094
-3.0055179043360716
-2.4232451494542895
-1.755611669410733
-1.1317290564110563
-6.461960733596551E-1
-3.2614116148627537E-1
-1.4536896801865512E-1
-5.7198974243174425E-2
-1.986453354856315E-2
-6.088471410879278E-3
-1.646884162289492E-3
-3.931299836908304E-4
-8.281799954953599E-5
-1.5396694360757778E-5
-2.526061204444923E-6
-3.657409861689708E-7
-4.673224756111017E-8
-5.2695427582193124E-9
-5.243755131145667E-10
-4.604951605448399E-11
-3.5687894856053786E-12
-2.440787565555407E-13
-1.4731678215793208E-14
-7.84671097013419E-16
-3.688385259056766E-17
-1.5300234576408829E-18
-5.601096959268742E-20
-1.8095112266387012E-21
-5.1589659672362864E-23
-1.2980075951719298E-24
-2.882073115572236E-26
-5.647366127355401E-28
-9.765625930790149E-30
-1.4902784267828983E-31
-2.0070025965807868E-33
-2.385292506566211E-35
-2.501776697932903E-37
-2.3156271459568563E-39
-1.8914806855780268E-41
-1.363478768090071E-43
-8.673772717020935E-46
-4.869460935266719E-48
-2.4124977892977256E-50
-1.0547903594302858E-52
-4.069851558372476E-55
-1.3858115498426348E-57
-4.16430925027144E-60
-1.104320058205512E-62
-2.5844024086997273E-65
-5.33750756478184E-68
-9.728145549386918E-71
-1.5647134140902548E-73
-2.2210213918521378E-76
-2.782171304978676E-79
-3.075588174267089E-82
-3.0004451186538106E-85
-2.583190187795119E-88
-1.962638288107861E-91
-1.3159437975974373E-94
-7.786595343258265E-98
-4.0660345041307065E-101
-1.8737329909458346E-104
-7.620045017942263E-108
-2.7347684467213642E-111
-8.661573071782103E-115
-2.420951987144833E-118
-5.971573322618122E-122
-1.2998838609450135E-125
-2.4970861390307814E-129
-4.233267242748408E-133
-6.333314252838369E-137
-8.36179622015025E-141
-9.742744440488277E-145
-1.0017889384785954E-148
-9.09042824249578E-153
-7.279568611184132E-157
-5.1444640207288586E-161
-3.208394879188253E-165
-1.7658291613259644E-169
-8.576749866659079E-174
-3.6762919570427296E-178
-1.3906262835459549E-182
-4.642202303268691E-187
-1.3675741455153104E-191
-3.5554198312620615E-196
-8.157255943607827E-201
-1.6516213086571722E-205
-2.9511416502918853E-210
-4.653533271706114E-215
-6.475730717510313E-220
-7.952577836653644E-225
-8.618670265904414E-230
-8.243009355681419E-235
-6.957360538153589E-240
-5.182226802345229E-245
-3.406446029401075E-250
-1.9760585054395855E-255
-1.0116057159085606E-260
-4.570207727459131E-266
-1.8221066611243102E-271
-6.410986185520672E-277
-1.9906232678640737E-282
-5.454645124638615E-288
-1.3190374177890227E-293
-2.8148867058698325E-299
-5.301245467446092E-305
-8.8106530171326E-311
-1.2922647E-316
-1.63E-322
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:154>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:153>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:152>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:151>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:150>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:138>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:137>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:136>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:4>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:135>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:134>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:133>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:132>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:0>
-1.0E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:110>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen>
-joelib2.feature.types.atomlabel.AtomIsAmideNitrogen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:100>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHalogen>
-joelib2.feature.types.atomlabel.AtomIsHalogen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-197
--1.138000284609256E-12
--1.3900678863642652E-11
--1.4984520228542261E-10
--1.4254857061424258E-9
--1.1967297398050502E-8
--8.866301452419801E-8
--5.796983909846524E-7
--3.3448364649157166E-6
--1.703181283219961E-5
--7.653499443858451E-5
--3.035095959330841E-4
--1.062179683958501E-3
--3.28047510980287E-3
--8.941053546702219E-3
--2.1505712574118426E-2
--4.564909487977398E-2
--8.55113370400024E-2
--1.4136061165390662E-1
--2.062273811174711E-1
--2.6550788925240487E-1
--3.016627777153339E-1
--3.024678439872517E-1
--2.6763928383638375E-1
--2.0899381190587765E-1
--1.4402159521089425E-1
--8.758117344266515E-2
--4.697626573906164E-2
--2.2125691168197043E-2
--8.761134972238568E-3
--1.5386477466582693E-3
-4.694735886535286E-3
-1.5419564063674427E-2
-3.75377090989654E-2
-7.931989612393703E-2
-1.4763669772169447E-1
-2.4237907889938198E-1
-3.508897758785987E-1
-4.4751332896434326E-1
-5.016844692575158E-1
-4.9179433209861345E-1
-4.163242753815849E-1
-2.946587325176442E-1
-1.5758074588898618E-1
-3.450988986172214E-2
--5.521521054481974E-2
--1.0476078144066614E-1
--1.1789739054341966E-1
--1.0520343831480088E-1
--7.962408013862333E-2
--5.234748598187882E-2
--3.0263612263268236E-2
--1.577189485388066E-2
--8.460374497249502E-3
--7.371797014319328E-3
--1.271853649214999E-2
--2.643517684993544E-2
--5.127604209788366E-2
--8.847970333237949E-2
--1.3487107825253353E-1
--1.8139045316553398E-1
--2.150590751052296E-1
--2.2428681730310301E-1
--2.044220884391074E-1
--1.5955878822493194E-1
--9.937803718341243E-2
--3.389929971292798E-2
-2.9603340856094878E-2
-8.592335999011744E-2
-1.2973163177499983E-1
-1.5527478416883408E-1
-1.589192746900141E-1
-1.4221328925872584E-1
-1.1240020620016393E-1
-7.967074750663E-2
-5.324902318900829E-2
-3.889694025502416E-2
-3.856404838288346E-2
-5.100545602147379E-2
-7.211477169104327E-2
-9.513014706082974E-2
-1.1190334540939462E-1
-1.1573352705558215E-1
-1.0445629234323034E-1
-8.153555050954804E-2
-5.408010107015877E-2
-2.900716491109913E-2
-9.80042342543764E-3
--4.504725510942485E-3
--1.8178321222564547E-2
--3.648439079976225E-2
--6.302654040704685E-2
--9.734738833429847E-2
--1.337698232790329E-1
--1.6274772502875967E-1
--1.7493273030664144E-1
--1.6599162082819485E-1
--1.3900085019644545E-1
--1.0268428071235665E-1
--6.683407664235509E-2
--3.8099996659905586E-2
--1.8423165837283907E-2
--6.034872086260232E-3
-2.543124684794786E-3
-1.0820894335874206E-2
-2.1276739879650404E-2
-3.46277402822518E-2
-4.940062003931686E-2
-6.2237501134777905E-2
-6.926828214897764E-2
-6.807803722643578E-2
-5.9066479109923735E-2
-4.523394826344251E-2
-3.0573117491966444E-2
-1.8236758500188056E-2
-9.60016267678022E-3
-4.4599263110825516E-3
-1.8284894580685382E-3
-6.615637287100267E-4
-2.1123444375381104E-4
-5.952114726871012E-5
-1.4801004903481812E-5
-3.2480625355115186E-6
-6.290291801671459E-7
-1.0750543309541623E-7
-1.6214487785191957E-8
-2.1581878817222897E-9
-2.5350612554146373E-10
-2.627851726486175E-11
-2.4039556249079027E-12
-1.940730478876456E-13
-1.3826657215636717E-14
-8.693253732518953E-16
-4.823482475987201E-17
-2.3618496295002572E-18
-1.0206033114252982E-19
-3.892018462755007E-21
-1.3098030585849912E-22
-3.890006244211962E-24
-1.0195482568051097E-25
-2.3581882124019667E-27
-4.8135150241195535E-29
-8.670804392888099E-31
-1.3783821361045937E-32
-1.933717701354687E-34
-2.3940306121239913E-36
-2.6156493078625907E-38
-2.521985131215464E-40
-2.145945645943532E-42
-1.6114176020122297E-44
-1.0678510490756128E-46
-6.244913738404035E-49
-3.222963585706787E-51
-1.4679036263997782E-53
-5.900011767379794E-56
-2.0927695228699537E-58
-6.5509323712274E-61
-1.8096643031842047E-63
-4.411701431455865E-66
-9.491337059687436E-69
-1.8020293888933298E-71
-3.019322701049806E-74
-4.464474891952295E-77
-5.8256505114306006E-80
-6.708596314131977E-83
-6.817608857373757E-86
-6.114285203174358E-89
-4.839187994527714E-92
-3.3799671953177854E-95
-2.0833664499239643E-98
-1.1332664629324502E-101
-5.440159051874932E-105
-2.3046466440293475E-108
-8.616091201531529E-112
-2.8426894456033963E-115
-8.276786191827009E-119
-2.12670496892541E-122
-4.822430138004685E-126
-9.65023376147853E-130
-1.7042092260035724E-133
-2.655957861579792E-137
-3.6528567261098806E-141
-4.433607940929582E-145
-4.748922956107403E-149
-4.488964296908665E-153
-3.744642554539529E-157
-2.7566890124535367E-161
-1.790929012275867E-165
-1.0267912481528267E-169
-5.195162476557481E-174
-2.319686528920059E-178
-9.140556892615689E-183
-3.178551128083955E-187
-9.75436352530851E-192
-2.641690058595235E-196
-6.31361327303933E-201
-1.331641376811947E-205
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsSulfur>
-atom label
-versionID -1728210626
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:6>
-3.6238226253402225E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:5>
-7.042278959934113E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:4>
-9.42214776503562E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:3>
-1.0313794021847835E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:2>
-1.0873581545343984E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:1>
-8.518721472652548E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:0>
-8.337890232615464E1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.CharacteristicPolynomial>
-joelib2.feature.types.CharacteristicPolynomial
-4.164239142189076E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:9>
-0.0
-
-> <joelib2.feature.types.count.AromaticBonds>
-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:0>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:12>
-4.310511678877202E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:11>
-1.9636789000658003E-1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomElectronAffinity>
-joelib2.feature.types.atomlabel.AtomElectronAffinity
-197
-8.171245368126086E-11
-9.980208421777904E-10
-1.0757321882617455E-8
-1.0232503702285855E-7
-8.589598232739682E-7
-6.363220675302E-6
-4.160009404693727E-5
-2.4000751141862493E-4
-1.2219925240683032E-3
-5.490671457091243E-3
-2.177186136954165E-2
-7.618664629854961E-2
-2.3527476401293726E-1
-6.411874748366179E-1
-1.5420835608405952
-3.2729847252768987
-6.130462543032424
-1.0133412030947872E1
-1.4781937233361171E1
-1.9029185501360594E1
-2.1618334861305346E1
-2.1673920499978973E1
-1.91763493304855E1
-1.4972965761765272E1
-1.03172812575627E1
-6.274195097195881
-3.368778301173631
-1.6034654179919867
-7.019654731211373E-1
-3.69570805439353E-1
-4.5993302514116563E-1
-1.0520172732011177
-2.4655340817195595
-5.19038880678266
-9.663133756324344
-1.588740374941191E1
-2.3078174970322035E1
-2.9660291376349058E1
-3.3834662832527805E1
-3.449905667917836E1
-3.1909130911414497E1
-2.753839543516027E1
-2.3182752016383244E1
-1.9951438851837334E1
-1.7843871586557395E1
-1.6105385701726853E1
-1.39664826348045E1
-1.1183130196452096E1
-8.0768867274477
-5.201672821236234
-2.977627615304686
-1.536435782832492
-7.942650440465523E-1
-6.24375263792217E-1
-1.0008207538703835
-2.046106218355197
-3.959082650443395
-6.830112236751552
-1.0415190096073252E1
-1.4025914803045419E1
-1.6695085948140175E1
-1.7616868811113925E1
-1.6622872082169987E1
-1.4364461683484658E1
-1.2046936296909903E1
-1.0858972072364336E1
-1.1410241415831345E1
-1.3447038448270249E1
-1.5965425603351417E1
-1.7678709122698635E1
-1.763137398061563E1
-1.5640182953961826E1
-1.23156926890424E1
-8.688718971676424
-5.725620073933517
-4.030752368008453
-3.817305944544093
-5.013053937566666
-7.341425530664418
-1.0345440228361529E1
-1.3429667326356169E1
-1.5974333307787784E1
-1.7481058556283195E1
-1.7671963702866407E1
-1.6519881244395076E1
-1.4243371444678216E1
-1.1278780536472631E1
-8.196103046834843
-5.547198562359899
-3.70538693453226
-2.777946307775445
-2.619921227496263
-2.918509281343399
-3.3072909021611574
-3.4844473254053736
-3.306561885059039
-2.819424900150177
-2.2066909632528944
-1.6847307730785854
-1.4039240484453177
-1.4047422433007766
-1.6386348587042672
-2.0301954917644895
-2.53884215577005
-3.1753825146853183
-3.952021691271677
-4.797203483475746
-5.513246883082596
-5.838602990164297
-5.5909362621306675
-4.786478740888242
-3.640757882481939
-2.4523386625943076
-1.4603060527243996
-7.680787520599461E-1
-3.5667714450997523E-1
-1.4620293031828518E-1
-5.2893158250747904E-2
-1.688810904467218E-2
-4.758699624394642E-3
-1.1833550683175503E-3
-2.596917989973936E-4
-5.029400152303204E-5
-8.595836489263203E-6
-1.2965035162582255E-6
-1.725729202355038E-7
-2.0271453594572192E-8
-2.1014079827228633E-9
-1.9224235624722111E-10
-1.552033131173281E-11
-1.105773282337868E-12
-6.952554322410763E-14
-3.857766005054081E-15
-1.8890374341285154E-16
-8.163162424001313E-18
-3.113074416302767E-19
-1.0476923136599609E-20
-3.1116533136376273E-22
-8.15571123917837E-24
-1.886451605328907E-25
-3.850726615188009E-27
-6.936699733426174E-29
-1.1027480424507373E-30
-1.547080406821628E-32
-1.9154140431018087E-34
-2.0927899404020546E-36
-2.0179100426120356E-38
-1.717082472333428E-40
-1.2894179124678627E-42
-8.544948190410155E-45
-4.99733379949469E-47
-2.5791730105677787E-49
-1.1747238399045713E-51
-4.7217640367940326E-54
-1.6748887612265993E-56
-5.243011948496031E-59
-1.448401337579157E-61
-3.531101307620908E-64
-7.597043775372018E-67
-1.4424217778595648E-69
-2.416868956363136E-72
-3.5737743442890403E-75
-4.663525338921508E-78
-5.370500304966415E-81
-5.457934771640092E-84
-4.895027401661614E-87
-3.8743165716835314E-90
-2.7061276068645233E-93
-1.6680713767404138E-96
-9.073903979126238E-100
-4.3559904504055805E-103
-1.8454099142377471E-106
-6.899410267782682E-110
-2.276377490901588E-113
-6.628111188673854E-117
-1.7031326652791184E-120
-3.862071970226811E-124
-7.728681982336919E-128
-1.3649090172485102E-131
-2.1272334776357953E-135
-2.925767464321731E-139
-3.551220538112909E-143
-3.80389632788092E-147
-3.5957781673106894E-151
-2.9996480444735385E-155
-2.2083143849734786E-159
-1.4347118741328028E-163
-8.22586683492531E-168
-4.1620936438939535E-172
-1.858468526538837E-176
-7.323383289529987E-181
-2.5467218214045115E-185
-7.815638166852884E-190
-2.116706148376631E-194
-5.059060676963739E-199
-1.0670687364872285E-203
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:10>
-2.1911011134281974E-1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomFreeElectronsCount>
-joelib2.feature.types.atomlabel.AtomFreeElectronsCount
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.bondlabel.BondIsEster>
-bond label
-versionID -1284028340
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-1
-0
-0
-1
-0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsHydrogen>
-joelib2.feature.types.atomlabel.AtomIsHydrogen
-5.450694444444446E-1
-
-> <joelib2.feature.types.bondlabel.BondIsRotor>
-bond label
-versionID -1199816788
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-1
-1
-1
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:9>
-5.490671457091243E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:8>
-1.2219925240683032E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:7>
-2.4000751141862493E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:195>
-7.670908207658192E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:6>
-4.160009404693727E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:194>
-3.636760001483587E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:5>
-6.363220675302E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:193>
-1.521583144844677E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:4>
-8.589598232739682E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:192>
-5.618105968762466E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:3>
-1.0232503702285855E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:191>
-1.8306164278091255E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:2>
-1.0757321882617455E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:190>
-5.264025386450236E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:1>
-9.980208421777904E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:0>
-8.171245368126086E-11
-
-> <joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount>
-atom label
-versionID -1955417934
-32-bit integer
-int
-13
-1
-1
-0
-0
-1
-1
-0
-0
-0
-0
-3
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:189>
-1.3358318241768402E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:188>
-2.9915673673227036E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:187>
-5.912334263858677E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:186>
-1.0311749707615896E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:185>
-1.5871535226563365E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:184>
-2.1558508062424926E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:183>
-2.5842329448728246E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:182>
-2.733743766923578E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:181>
-2.552096805100617E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:180>
-2.1025661718581147E-139
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials>
-joelib2.feature.types.GraphPotentials
-13
-1.7920411269010987
-1.57427137937165
-1.509304209737904
-1.433137701924396
-1.423030831175457
-1.2910324296103595
-1.2028243998693653
-1.1763745654985425
-1.030075268717719
-8.597564997437442E-1
-8.321568497504861E-1
-7.396427437422862E-1
-7.181912425594218E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:179>
-1.528675807715801E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:178>
-9.808312705339511E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:177>
-5.553751008823492E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:176>
-2.775183455605783E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:175>
-1.223799246138601E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:174>
-4.76257530605042E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:173>
-1.6356362279167733E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:172>
-4.9572951573695455E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:171>
-1.325916041222141E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:170>
-3.1296838082429776E-103
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:99>
-4.611466935740499
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:98>
-5.204132860702787
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:97>
-6.570810134288705
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:96>
-8.264788877084094
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:95>
-9.634850160550062
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:169>
-6.51925685198038E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:94>
-1.0122620699045537E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:168>
-1.1984196246246523E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:93>
-9.56837724488438
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:167>
-1.944164116722146E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:92>
-8.351873140181686
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:166>
-2.783364764198345E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:91>
-7.291967014832014
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:165>
-3.5165801298845702E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:90>
-7.370902270146738
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:164>
-3.920884972805748E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:163>
-3.8579880334371186E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:162>
-3.350046550586673E-78
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsElectronegative>
-joelib2.feature.types.atomlabel.AtomIsElectronegative
-197
-2.0157019199902687E-40
-2.321399817383495E-38
-2.3593196054516106E-36
-2.1161029932271595E-34
-1.6749429554979555E-32
-1.1699746014974385E-30
-7.212171435141122E-29
-3.9234565120845944E-27
-1.8835833342118002E-25
-7.980204659668411E-24
-2.9837086529715335E-22
-9.844915488887919E-21
-2.8666902229696003E-19
-7.366526106531346E-18
-1.67054390266232E-16
-3.3432299526432888E-15
-5.904563517140822E-14
-9.202854224254402E-13
-1.2658157085640694E-11
-1.53649663431115E-10
-1.645909454271805E-9
-1.555942203124595E-8
-1.298058232038892E-7
-9.556702904028434E-7
-6.209193418600392E-6
-3.5602089382521095E-5
-1.8014780635612255E-4
-8.044437174570601E-4
-3.170118850928124E-3
-1.1024746679043053E-2
-3.3835678372158125E-2
-9.164195620373511E-2
-2.1904180440962578E-1
-4.6203285576818265E-1
-8.600662497133714E-1
-1.412876317498653
-2.0482812041717002
-2.6205244020734804
-2.9586938623172143
-2.947983494742576
-2.5921686788447715
-2.0114751149546417
-1.3774608479269945
-8.32447890988866E-1
-4.439642961829059E-1
-2.089547401462006E-1
-8.678998314639445E-2
-3.181267397422019E-2
-1.0290676827078847E-2
-2.9376557348074804E-3
-7.400670632724596E-4
-1.6453397055851468E-4
-3.228556257116446E-5
-5.625347247076046E-6
-1.1220988277082825E-6
-1.8762170965535177E-6
-1.0224152209279783E-5
-5.2244725833175075E-5
-2.3590092206749518E-4
-9.400295158544641E-4
-3.305725343629662E-3
-1.025900495392376E-2
-2.8096802789948253E-2
-6.790812874389213E-2
-1.4484377701812995E-1
-2.726410367648814E-1
-4.5289369869370877E-1
-6.639211669690069E-1
-8.589308693966695E-1
-9.807253574607553E-1
-9.885350519992304E-1
-8.805204241043662E-1
-6.96036166493327E-1
-4.9669947142172477E-1
-3.408512130433963E-1
-2.67317608276294E-1
-2.920929984443239E-1
-4.0996519507792695E-1
-5.937263333254466E-1
-7.937170404127832E-1
-9.470892899418087E-1
-1.0000740171655165
-9.325610810144359E-1
-7.675483527057391E-1
-5.575249352281781E-1
-3.573881204591476E-1
-2.0217623330679518E-1
-1.0093307768478652E-1
-4.446826427728974E-2
-1.7289404895085386E-2
-5.9323006478676586E-3
-1.796308494939022E-3
-4.8006191928980167E-4
-1.1358540328280844E-4
-2.605416393069938E-5
-1.8457371869261722E-5
-7.127978537693052E-5
-3.1119288358518403E-4
-1.210108379414788E-3
-4.153967806269854E-3
-1.258402081107439E-2
-3.364256166262477E-2
-7.937283282179684E-2
-1.6526005538958344E-1
-3.0365266506825245E-1
-4.9237896384819113E-1
-7.045877248901161E-1
-8.897824699011847E-1
-9.916212100473402E-1
-9.752612290047724E-1
-8.464655763941322E-1
-6.483519668291223E-1
-4.382536622178739E-1
-2.614288213772827E-1
-1.3762412339590888E-1
-6.393649966993381E-2
-2.621297640519993E-2
-9.48411926428839E-3
-3.028244007605799E-3
-8.532924757741887E-4
-2.1218669848380747E-4
-4.6564139813596244E-5
-9.017750255691471E-6
-1.5411964930169142E-6
-2.3245078144406985E-7
-3.0939778390000266E-8
-3.63426487452562E-9
-3.7672907939261403E-10
-3.446314456186832E-11
-2.7822352519685927E-12
-1.982193218403374E-13
-1.246267623445846E-14
-6.914962499285065E-16
-3.385957756294327E-17
-1.4631418465416097E-18
-5.579618650815373E-20
-1.877741448676435E-21
-5.576738214907578E-23
-1.4616315646645201E-24
-3.3807165377541414E-26
-6.900694364503849E-28
-1.2430540619619082E-29
-1.9760613834552337E-31
-2.7721966544520234E-33
-3.4321070765734783E-35
-3.749823376367707E-37
-3.615546782110233E-39
-3.076453450757947E-41
-2.3101485160534084E-43
-1.530885266698377E-45
-8.95279366916575E-48
-4.62048641423406E-50
-2.104408316130391E-52
-8.458347252209719E-55
-3.0002276013438E-57
-9.391524226895621E-60
-2.594365461371987E-62
-6.324692487066695E-65
-1.3606952378335664E-67
-2.583422899943317E-70
-4.3285589328990276E-73
-6.4003592928123E-76
-8.351770730527532E-79
-9.617583440804577E-82
-9.773869853396509E-85
-8.765573393660982E-88
-6.937568732538409E-91
-4.8455988436301E-94
-2.986763290920746E-97
-1.624678160827972E-100
-7.799146353989082E-104
-3.3039996097191234E-107
-1.235225061068325E-110
-4.075354487793149E-114
-1.1865823323236115E-117
-3.048902622643424E-121
-6.913570883061725E-125
-1.3834850666115155E-128
-2.443203946756151E-132
-3.807659955357681E-136
-5.236845745524715E-140
-6.356156715897808E-144
-6.808204638551723E-148
-6.435522240306975E-152
-5.368440939882099E-156
-3.952080239583004E-160
-2.5675358554290595E-164
-1.4720429125885925E-168
-7.447964771740872E-173
-3.3255841892407257E-177
-1.310422886584193E-181
-4.556886188693805E-186
-1.3984214734622612E-190
-3.78722559918526E-195
-9.051435435246838E-200
-1.909092315055977E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:161>
-2.567166272385497E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:160>
-1.736082445740254E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:89>
-9.407231691453807
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:88>
-1.376417838244748E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:87>
-2.015364938743288E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:195>
-5.213111899079286E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:86>
-2.7622540360670445E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:194>
-2.471593872708911E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:85>
-3.478645219847788E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:159>
-1.03609573062088E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:193>
-1.0341186325764468E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:84>
-4.023686587167261E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:158>
-5.4568575078941025E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:192>
-3.818359431521138E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:83>
-4.291887875931817E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:157>
-2.536287805637065E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:191>
-1.2442178904455148E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:82>
-4.233123869252135E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:156>
-1.0403216695168852E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:190>
-3.5779088042757E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:81>
-3.857728324121613E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:155>
-3.7657366647285628E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:80>
-3.235704799126777E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:154>
-1.2029440816957708E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:153>
-3.3912056235745694E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:152>
-8.43676589878982E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:151>
-1.8522988809319325E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:150>
-3.588883171598354E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:189>
-9.079779094757348E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:188>
-2.0334546387730821E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:79>
-2.4883358870650415E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:187>
-4.018897091501064E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:78>
-1.7645790404966675E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:186>
-7.009587690888218E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:77>
-1.207141171750136E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:185>
-1.0789249873679823E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:76>
-9.261379714788358
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:184>
-1.4655587067374655E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:75>
-9.893080059514546
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:149>
-6.13650042527711E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:183>
-1.7568244993222293E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:74>
-1.415429008224162E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:148>
-9.259667821038404E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:182>
-1.8585178173686281E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:73>
-2.1531159657257977E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:147>
-1.2330572375050106E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:181>
-1.7350750684556138E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:72>
-3.0537813637062055E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:146>
-1.4490529556215786E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:180>
-1.4294961841258656E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:71>
-3.8785417413797504E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:145>
-1.5027905947684334E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:70>
-4.371977870951693E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:144>
-1.375390025956976E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:143>
-1.1108782500374176E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:142>
-7.918086609994233E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:141>
-4.9806637482847024E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:140>
-2.764823351468105E-27
-
-> <joelib2.feature.types.IntrinsicState>
-atom label
-versionID -931931725
-64-bit floating point IEEE 754
-double
-13
-2.0
-2.0
-1.6666666666666667
-1.6666666666666667
-2.0
-2.0
-1.6666666666666667
-1.5
-1.6666666666666667
-3.0
-2.0
-2.0
-3.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:179>
-1.0393478499596997E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:178>
-6.668866661894272E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:69>
-4.382342398501971E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:177>
-3.7762117299240556E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:68>
-3.954110370568943E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:176>
-1.8870083863991902E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:67>
-3.322604062491801E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:175>
-8.321555504216891E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:66>
-2.804944722921227E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:174>
-3.238533462256961E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:65>
-2.6488244107045944E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:139>
-1.3544430395506427E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:173>
-1.112257784280447E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:64>
-2.9181016574031023E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:138>
-5.855544604080578E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:172>
-3.3711316237101337E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:63>
-3.465824722214601E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:137>
-2.2340198738882074E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:171>
-9.016939503289159E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:62>
-4.004129240548862E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:136>
-7.521768485521141E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:170>
-2.12841246055437E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:61>
-4.2409818109961215E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:135>
-2.234941103278331E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:60>
-4.018197984308846E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:134>
-5.860374833385919E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:133>
-1.3561193032633864E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:132>
-2.769386639577121E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:131>
-4.990941506121276E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:130>
-7.937697808375019E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:169>
-4.433693021227734E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:168>
-8.150582324079452E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:59>
-3.375499936451429E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:167>
-1.3222843169080313E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:58>
-2.5064452487899743E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:166>
-1.893103010875175E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:57>
-1.6436410243710284E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:165>
-2.3918659482436047E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:56>
-9.526719050702262
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:164>
-2.6669361390470542E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:55>
-4.92152090810779
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:129>
-1.114088878941096E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:163>
-2.6242281354988256E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:54>
-2.400966726913265
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:128>
-1.3799340134456123E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:162>
-2.2787870828800987E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:53>
-1.4811797388685728
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:127>
-1.5083773906015027E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:161>
-1.7463009939845704E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:52>
-1.8571851782852355
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:126>
-1.455040042930678E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:160>
-1.180993871547286E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:51>
-3.575897748523619
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:125>
-1.2386629816069557E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:50>
-6.925074808094755
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:124>
-9.305607774970806E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:123>
-6.1694987088901155E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:122>
-3.609681758011896E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:121>
-1.8638139394029873E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:120>
-8.49282531974944E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:159>
-7.048381089270773E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:158>
-3.7123105642589266E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:49>
-1.2097193941687063E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:157>
-1.7254898771191198E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:48>
-1.8786901630583166E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:156>
-7.077725594167082E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:47>
-2.6021986187007435E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:155>
-2.562053631412013E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:46>
-3.252520270862729E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:154>
-8.184570667737432E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:45>
-3.7567819548522195E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:119>
-3.415234942158526E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:153>
-2.3073675455593426E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:44>
-4.174299408326435E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:118>
-1.2120295782622127E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:152>
-5.740514882370187E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:43>
-4.686290488082389E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:117>
-3.796129081317265E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:151>
-1.2603701390889503E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:42>
-5.468404703716636E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:116>
-1.0493622426770015E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:150>
-2.442072504413702E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:41>
-6.516966362730832E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:115>
-2.560409500780714E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:40>
-7.566018305129761E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:114>
-5.515410631199034E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:113>
-1.0492977814067077
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:112>
-1.7644280489235706
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:111>
-2.6263051635029955
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:110>
-3.470479505981779
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:149>
-4.175727917336513E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:148>
-6.301138461149314E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:39>
-8.188289629075454E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:147>
-8.391102830902136E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:38>
-8.03437394443055E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:146>
-9.861256476037225E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:37>
-7.04461909649014E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:145>
-1.0227244905250755E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:36>
-5.481806044033738E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:144>
-9.36048276568745E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:35>
-3.773913945291721E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:109>
-4.094028296298843
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:143>
-7.5605089307836E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:34>
-2.2954291276858395E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:108>
-4.355640433140024
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:142>
-5.3891094510682536E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:107>
-4.252205102540508
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:141>
-3.389972444032659E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:33>
-1.2329657520928722E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:106>
-3.908205760992766
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:140>
-1.881865248759859E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:32>
-5.857241051765026
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:105>
-3.4832878217709995
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:31>
-2.5008657993257777
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:104>
-3.074865485504351
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:30>
-1.0989822283937531
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:103>
-2.6938376510188773
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:102>
-2.3217653241190015
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:101>
-1.9883935429945747
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHeavyValence:100>
-1.8005329616098265
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:139>
-9.219217639961908E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:138>
-3.985775224431317E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:137>
-1.5207041444257474E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:29>
-8.976699424269163E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:136>
-5.120234439697995E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:28>
-1.7211001207110335
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:135>
-1.5214166121596945E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:27>
-3.937246946366993
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:134>
-3.989510864834441E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:26>
-8.273278684181385
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:133>
-9.232181652962145E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:25>
-1.5408891497022285E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:132>
-1.8853944355042627E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:24>
-2.5338445757418448E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:131>
-3.397921114388206E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:23>
-3.67724979593441E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:130>
-5.404276430602825E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:22>
-4.709575412469709E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:21>
-5.322967476407592E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:20>
-5.309322289037768E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:129>
-7.585339293134366E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:128>
-9.395624764021524E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:127>
-1.0270451058164616E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:19>
-4.673449578430643E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:126>
-9.907557066224986E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:18>
-3.630356108889519E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:125>
-8.434452173371757E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:17>
-2.4887088262779553E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:124>
-6.336660666281263E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:16>
-1.5056087905507125E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:123>
-4.201238889725483E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:15>
-8.038284793674313
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:122>
-2.458146828042353E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:14>
-3.787283623385812
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:121>
-1.2692644092496966E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:13>
-1.5747276908860108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:120>
-5.783767971261475E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:12>
-5.778249528495149E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:11>
-1.871114284257638E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomHybridisation:10>
-5.3470904370764336E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:119>
-2.3258696208053466E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:118>
-8.254259736852687E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:117>
-2.5852000045969536E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:116>
-7.145676099368476E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:115>
-1.7431924140090245
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:114>
-3.7535236072180327
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:113>
-7.135133751966394
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:112>
-1.1978083204901022E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:111>
-1.777039946289458E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:110>
-2.3330619128775417E1
-
-> <joelib2.feature.types.atomlabel.AtomHeavyValence>
-atom label
-versionID 906644647
-32-bit integer
-int
-13
-2
-2
-3
-3
-2
-2
-3
-2
-3
-1
-1
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:109>
-2.717894254950999E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:108>
-2.8237784828870915E1
-
-> <joelib2.feature.types.WeightedBurdenEigenvalues>
-?
-13
--3.2065191471810545E-1
--2.5869202887213205E-1
--2.442711882137435E-1
--1.636891426159846E-1
--1.4013947087376244E-1
--1.000000000000013E-3
--9.999999999999807E-4
--6.012329834614992E-4
-1.3847590466042647E-1
-1.6189150020817084E-1
-2.4274938339637614E-1
-2.578778972600737E-1
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:107>
-2.6412410829627863E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:106>
-2.2605720528816356E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:105>
-1.8147496619477806E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:104>
-1.408649189054109E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:103>
-1.0851489670528611E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:102>
-8.413844330867443
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:101>
-6.67856382442344
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:100>
-5.742253852891787
-
-> <joelib2.feature.types.atomlabel.AtomFreeOxygenCount>
-atom label
-versionID -371786211
-32-bit integer
-int
-13
-0
-0
-0
-0
-0
-0
-2
-0
-1
-0
-0
-0
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:9>
-9.993504533859282E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:8>
-1.229556875171963
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:7>
-1.235761971774888
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:6>
-1.730403973448595
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:5>
-1.8342901124829858
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:4>
-1.9369838683720524
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:3>
-2.043104094185834
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:2>
-2.165672328794767
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:1>
-2.2561677339196837
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:0>
-3.049240645337208
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:195>
-1.909092315055977E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:194>
-9.051435435246838E-200
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:193>
-3.78722559918526E-195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:192>
-1.3984214734622612E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:191>
-4.556886188693805E-186
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:190>
-1.310422886584193E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:99>
-5.858421839918689
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:98>
-7.189919373932527
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:97>
-9.540829133268018
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:96>
-1.2256431507645916E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:95>
-1.440317318310674E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:94>
-1.5191496052411551E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:93>
-1.4432515533348631E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:92>
-1.2764458276710528E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:91>
-1.1522638996941916E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:90>
-1.2333281090789296E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing:3>
-6.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing:2>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing:1>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing:0>
-1.2E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:189>
-3.3255841892407257E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:188>
-7.447964771740872E-173
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:187>
-1.4720429125885925E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:186>
-2.5675358554290595E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:185>
-3.952080239583004E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:184>
-5.368440939882099E-156
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:9>
-1.7965444414825729
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:183>
-6.435522240306975E-152
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:8>
-3.998174516593604E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:182>
-6.808204638551723E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:7>
-7.852333172966496E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:181>
-6.356156715897808E-144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:6>
-1.3609710266276127E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:180>
-5.236845745524715E-140
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:5>
-2.0816716652878385E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:4>
-2.8098864609847466E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:89>
-1.6596054853837984E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:3>
-3.347175641702657E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:88>
-2.4977421711866285E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:2>
-3.5186933708199035E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:87>
-3.7029368797766686E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:1>
-3.264356132090267E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:86>
-5.111569040612193E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:99>
-8.434773053652946E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:0>
-2.672556116004942E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:85>
-6.478307699411026E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:98>
-9.954702050149614E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:84>
-7.545436215435966E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:97>
-1.291048110537804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:83>
-8.109378374665764E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:96>
-1.6425041554183968
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:82>
-8.059929135132627E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:95>
-1.9226444006624843
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:81>
-7.397763065517756E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:94>
-2.0224143911989736
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:80>
-6.2426460931344494E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:93>
-1.9111250732173153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:92>
-1.66424127519659
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:91>
-1.4429752750979472
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:90>
-1.4386786114423271
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:179>
-3.807659955357681E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:178>
-2.443203946756151E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:177>
-1.3834850666115155E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:176>
-6.913570883061725E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:175>
-3.048902622643424E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:174>
-1.1865823323236115E-117
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:173>
-4.075354487793149E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:172>
-1.235225061068325E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:171>
-3.3039996097191234E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:170>
-7.799146353989082E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:79>
-4.822821316941002E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:78>
-3.4283036164595316E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:77>
-2.3398400870544137E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:76>
-1.772620113851789E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:89>
-1.807053868127148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:75>
-1.855491071132714E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:88>
-2.6100198273737165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:74>
-2.620869846883982E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:87>
-3.777991539122246
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:73>
-3.9695104593011045E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:86>
-5.1110028162304
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:72>
-5.623589910824292E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:85>
-6.332611803721025
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:71>
-7.140519120286848E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:84>
-7.180343091619394
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:70>
-8.048615166164436E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:83>
-7.4860272349936965
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:82>
-7.207974475442738
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:81>
-6.418297465178928
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:80>
-5.273943244414397
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:169>
-1.624678160827972E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:168>
-2.986763290920746E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:167>
-4.8455988436301E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:166>
-6.937568732538409E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:165>
-8.765573393660982E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:164>
-9.773869853396509E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:163>
-9.617583440804577E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:162>
-8.351770730527532E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:161>
-6.4003592928123E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:160>
-4.3285589328990276E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:69>
-8.067903695640081E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:68>
-7.28011052536595E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:67>
-6.1185650518885524E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:66>
-5.16731927970276E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:79>
-3.98612974373036
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:65>
-4.8825650300676074E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:78>
-2.782798006093942
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:64>
-5.3817778767069996E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:77>
-1.865572676831569
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:63>
-6.39387429911331E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:76>
-1.3794798204543945
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:62>
-7.387956655481536E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:75>
-1.4050983486581985
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:61>
-7.825426467070967E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:74>
-1.95443797535859
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:60>
-7.414566513819238E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:73>
-2.9456353382611886
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:72>
-4.167814844493328
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:71>
-5.2905399813100935
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:70>
-5.963617100151521
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:159>
-2.583422899943317E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:158>
-1.3606952378335664E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:157>
-6.324692487066695E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:156>
-2.594365461371987E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:155>
-9.391524226895621E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:154>
-3.0002276013438E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:153>
-8.458347252209719E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:152>
-2.104408316130391E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:151>
-4.62048641423406E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:150>
-8.95279366916575E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:59>
-6.228751622891377E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:58>
-4.625176352465879E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:57>
-3.0330881761607234E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:56>
-1.758080815178935E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:69>
-5.980301463430911
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:55>
-9.084070574101458
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:68>
-5.403194888660086
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:54>
-4.437086632231609
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:67>
-4.5567111202702595
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:53>
-2.751548655252604
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:66>
-3.8775028417669333
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:52>
-3.4733795715499087
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:65>
-3.7060189627070264
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:51>
-6.702510117475378
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:64>
-4.127264636236207
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:50>
-1.298523241911226E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:63>
-4.931745625642819
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:62>
-5.712145652319594
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:61>
-6.055606350992626
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:60>
-5.7393267553642335
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:149>
-1.530885266698377E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:148>
-2.3101485160534084E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:147>
-3.076453450757947E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:146>
-3.615546782110233E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:145>
-3.749823376367707E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:144>
-3.4321070765734783E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:143>
-2.7721966544520234E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:142>
-1.9760613834552337E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:141>
-1.2430540619619082E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:140>
-6.900694364503849E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:49>
-2.2686819450774397E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:48>
-3.524067877600525E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:47>
-4.883692677611858E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:46>
-6.110811833553059E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:59>
-4.82186356524015
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:45>
-7.073576029057378E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:58>
-3.5805886034398013
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:44>
-7.889684325551721E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:57>
-2.3482138930506613
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:43>
-8.904687810018439E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:56>
-1.3617290347912534
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:42>
-1.0448364481183236E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:55>
-7.059663025406924E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:41>
-1.2504247996491821E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:54>
-3.5245219733628497E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:40>
-1.4553494634652645E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:53>
-2.3883471915404864E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:52>
-3.345237168165501E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:51>
-6.660482269670926E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:50>
-1.2964875447814284
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:139>
-3.3807165377541414E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:138>
-1.4616315646645201E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:137>
-5.576738214907578E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:136>
-1.877741448676435E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:135>
-5.579618650815373E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:134>
-1.4631418465416097E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:133>
-3.385957756294327E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:132>
-6.914962499285065E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:131>
-1.246267623445846E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:130>
-1.982193218403374E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:39>
-1.577066016755326E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:38>
-1.54835768048346E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:37>
-1.3579868814847092E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:36>
-1.0568521305696191E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:49>
-2.2649099443586844
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:35>
-7.2762091894648E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:48>
-3.512074594237615
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:34>
-4.425736153332667E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:47>
-4.847170058091284
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:33>
-2.3772030903607167E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:46>
-6.011551471545646
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:32>
-1.1290550439789577E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:45>
-6.834857170463315
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:31>
-4.811068547812028
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:44>
-7.382626803586
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:30>
-2.081235680565491
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:43>
-7.954013463627279
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:42>
-8.87534785778573
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:41>
-1.0207344985436297E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:40>
-1.1593725828390717E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:129>
-2.7822352519685927E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:128>
-3.446314456186832E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:127>
-3.7672907939261403E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:126>
-3.63426487452562E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:125>
-3.0939778390000266E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:124>
-2.3245078144406985E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:123>
-1.5411964930169142E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:122>
-9.017750255691471E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:121>
-4.6564139813596244E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:120>
-2.1218669848380747E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:29>
-1.6149557893158901
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:28>
-3.004365468144348
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:27>
-6.839847870248934
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:26>
-1.4364664867549084E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:39>
-1.2404919593343932E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:25>
-2.6752356631477273E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:38>
-1.2105937304080276E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:24>
-4.399118936942183E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:37>
-1.0588587755091876E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:23>
-6.384197485228281E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:36>
-8.23068943296516
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:22>
-8.176409514526557E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:35>
-5.663776074033756
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:21>
-9.241286148021305E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:34>
-3.4443035267384667
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:20>
-9.217548323031338E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:33>
-1.8500604978709432
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:32>
-8.793195598980553E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:31>
-3.772150408881503E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:30>
-1.7179124834672857E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:119>
-8.532924757741887E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:118>
-3.028244007605799E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:117>
-9.48411926428839E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:116>
-2.621297640519993E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:115>
-6.393649966993381E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:114>
-1.3762412339590888E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:113>
-2.614288213772827E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:112>
-4.382536622178739E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:111>
-6.483519668291223E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:110>
-8.464655763941322E-1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsUnsaturated
-8.367361111111113E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:19>
-8.113563226875486E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:18>
-6.302618510656547E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:17>
-4.3205955115830115E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:16>
-2.6138423687951338E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:29>
-1.5587466157559285E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:15>
-1.3954952745520076E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:28>
-3.1568357878274056E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:14>
-6.574921027028588
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:27>
-7.282249351025758E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:13>
-2.73379474921425
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:26>
-1.5316678196382507
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:12>
-1.0031236346395556
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:25>
-2.853081101822228
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:11>
-3.2483006167760886E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:24>
-4.691808483941452
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENAllredRochow:10>
-9.282632560833137E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:23>
-6.809213733497745
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:22>
-8.721048230953325
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:21>
-9.857205214860937
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:20>
-9.832232088571695
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:109>
-9.752612290047724E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:108>
-9.916212100473402E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:107>
-8.897824699011847E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:106>
-7.045877248901161E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:105>
-4.9237896384819113E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:104>
-3.0365266506825245E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:103>
-1.6526005538958344E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:102>
-7.937283282179684E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:101>
-3.364256166262477E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:100>
-1.258402081107439E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:19>
-8.654931597231553
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:18>
-6.723390734748873
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:17>
-4.609207455371236
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:16>
-2.7885430455253473
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:15>
-1.4888181101476294
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:14>
-7.014861904699753E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:13>
-2.916821158379949E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:12>
-1.0703200728528973E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:11>
-3.4660173454192054E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:10>
-9.905148389714284E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:90>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomHeteroValence>
-joelib2.feature.types.atomlabel.AtomHeteroValence
-1.4200694444444444
-
-> <joelib2.feature.types.count.NumberOfBonds>
-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:195>
-5.092332564669347E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:194>
-2.414331098342048E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:193>
-1.0101598178058282E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:192>
-3.7298944349867966E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:191>
-1.215391465113436E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:190>
-3.495014764254886E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:189>
-8.869416260676922E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:188>
-1.9863430326438934E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:187>
-3.92578630430114E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:186>
-6.847187970593587E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:185>
-1.0539282258955915E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:184>
-1.4316043579299548E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:183>
-1.7161220770027445E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:182>
-1.815459376802208E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:181>
-1.694876597995414E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:180>
-1.3963774330640445E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:179>
-1.0152681227004388E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:178>
-6.514361722891398E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:177>
-3.688724158537418E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:176>
-1.8432900582590183E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:175>
-8.12876132367904E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:174>
-3.1635030234389783E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:173>
-1.0864889814314157E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:172>
-3.293029257813196E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:171>
-8.808035228287902E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:170>
-2.079101478065454E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:169>
-4.330973455542278E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:168>
-7.961750197585861E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:167>
-1.2916497472510223E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:166>
-1.8492437938351653E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:165>
-2.3364514818302263E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:164>
-2.6051489230005585E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:163>
-2.5634304159024047E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:162>
-2.2259925267275503E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:161>
-1.7058430147889345E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:160>
-1.1536328428883145E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:159>
-6.885085728776327E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:158>
-3.626304621390257E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:157>
-1.685514159618974E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:156>
-6.91375073595226E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:155>
-2.5026966985938016E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:154>
-7.994952987480677E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:153>
-2.2539111837570237E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:152>
-5.60752054291936E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:151>
-1.231170323648605E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:150>
-2.3854954612242555E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:149>
-4.0789862478827764E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:148>
-6.155156195657503E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:147>
-8.196701241532054E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:146>
-9.632795139070353E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:145>
-9.990304674378782E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:144>
-9.143623445899324E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:143>
-7.385350693604987E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:142>
-5.264257242021256E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:141>
-3.3114353032037596E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:140>
-1.838267191952923E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:139>
-9.005631842863633E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:138>
-3.8934350272904436E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:137>
-1.4854733516796538E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:136>
-5.0016118982625835E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:135>
-1.4861693633830301E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:134>
-3.8970843847504043E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:133>
-9.018296423079208E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:132>
-1.841714864259306E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:131>
-3.3192003812856814E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:130>
-5.279073906308782E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:24>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInAromaticSystem>
-joelib2.feature.types.atomlabel.AtomInAromaticSystem
-7.950694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:129>
-7.40960754325316E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:128>
-9.17795376110548E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:127>
-1.003251288412639E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:126>
-9.678026312460574E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:125>
-8.239049331827891E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:124>
-6.189857932569123E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:123>
-4.103907982605442E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:122>
-2.4011985068289718E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:121>
-1.2398591549798515E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:120>
-5.649774552521383E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:119>
-2.2719858701899166E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:118>
-8.06303213531237E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:117>
-2.5253082701253415E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:116>
-6.980130760196637E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:115>
-1.7028073267307464
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:114>
-3.6665636627562908
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:113>
-6.96982674815183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:112>
-1.1700562969393166E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:111>
-1.7358642664101357E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:110>
-2.278993763284479E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState>
-joelib2.feature.types.ConjElectroTopolState
-7
-2.0849948571492706E2
-4.9407422094590274E1
-9.575260065345746E1
-8.41738973342208E1
-1.457809889999651E2
-1.2046017805934432E2
-1.3833692478263484E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:109>
-2.6548873804114127E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:108>
-2.758276356130941E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:107>
-2.5799023637300134E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:12>
-9.959205937322574E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:106>
-2.20796689831663E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:11>
-1.9727872940564875
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:105>
-1.7723818117351485E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:10>
-1.9784510594446554
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:104>
-1.3756156793978443E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:103>
-1.0595753972341862E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:102>
-8.214712322398748
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:101>
-6.520119958021396
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:100>
-5.606056521961594
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume>
-joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume
-1.512986124621497
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNitroOxygen>
-joelib2.feature.types.atomlabel.AtomIsNitroOxygen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:9>
-1.9952408652631475
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:8>
-3.6965536810723565
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:7>
-3.833315839368168
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:6>
-3.851261761756895
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:5>
-3.903188215597471
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:4>
-4.018977202134499
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:3>
-4.123362400512138
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:2>
-4.149255516554644
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:1>
-4.170482016225992
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum:0>
-4.311203554281301
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:12>
-9.714977609541137E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:11>
-9.744704230559359E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence:10>
-9.990000000000003E-1
-
-> <joelib2.feature.types.bondlabel.BondInAromaticSystem>
-bond label
-versionID 326621937
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsHalogen>
-joelib2.feature.types.atomlabel.AtomIsHalogen
-5.450694444444446E-1
-
-> <comment>
-1
-Used\ JOELib\ chemistry\ kernel\ (expert\ systems)\ ID\ is\ 715333816
-
-> <joelib2.feature.types.atomlabel.AtomIsNitroOxygen>
-atom label
-versionID 1074053201
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInDonAcc>
-joelib2.feature.types.atomlabel.AtomInDonAcc
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:9>
-9.99401155755095E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:8>
-1.751934258516733
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:7>
-1.893481252102945
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:6>
-1.9803831711376056
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:5>
-2.0721517476876
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:4>
-2.2370471289433125
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:3>
-2.8511225469931523
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:2>
-3.0256828540424574
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:1>
-3.0390826676131795
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence:0>
-3.204745033197864
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomValenceSum>
-joelib2.feature.types.atomlabel.AtomValenceSum
-2.336736111111112
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomHybridisation>
-joelib2.feature.types.atomlabel.AtomHybridisation
-197
-2.0068519304232597E-10
-2.4511290620075574E-9
-2.641984233364178E-8
-2.513086617129946E-7
-2.1095891684246652E-6
-1.562793189797307E-5
-1.0216880805024027E-4
-5.894518526470947E-4
-3.0011765260728887E-3
-1.3484906465343383E-2
-5.3470904370764336E-2
-1.871114284257638E-1
-5.778249528495149E-1
-1.5747276908860108
-3.787283623385812
-8.038284793674313
-1.5056087905507125E1
-2.4887088262779553E1
-3.630356108889519E1
-4.673449578430643E1
-5.309322289037768E1
-5.322967476407592E1
-4.709575412469709E1
-3.67724979593441E1
-2.5338445757418448E1
-1.5408891497022285E1
-8.273278684181385
-3.937246946366993
-1.7211001207110335
-8.976699424269163E-1
-1.0989822283937531
-2.5008657993257777
-5.857241051765026
-1.2329657520928722E1
-2.2954291276858395E1
-3.773913945291721E1
-5.481806044033738E1
-7.04461909649014E1
-8.03437394443055E1
-8.188289629075454E1
-7.566018305129761E1
-6.516966362730832E1
-5.468404703716636E1
-4.686290488082389E1
-4.174299408326435E1
-3.7567819548522195E1
-3.252520270862729E1
-2.6021986187007435E1
-1.8786901630583166E1
-1.2097193941687063E1
-6.925074808094755
-3.575897748523619
-1.8571851782852355
-1.4811797388685728
-2.400966726913265
-4.92152090810779
-9.526719050702262
-1.6436410243710284E1
-2.5064452487899743E1
-3.375499936451429E1
-4.018197984308846E1
-4.2409818109961215E1
-4.004129240548862E1
-3.465824722214601E1
-2.9181016574031023E1
-2.6488244107045944E1
-2.804944722921227E1
-3.322604062491801E1
-3.954110370568943E1
-4.382342398501971E1
-4.371977870951693E1
-3.8785417413797504E1
-3.0537813637062055E1
-2.1531159657257977E1
-1.415429008224162E1
-9.893080059514546
-9.261379714788358
-1.207141171750136E1
-1.7645790404966675E1
-2.4883358870650415E1
-3.235704799126777E1
-3.857728324121613E1
-4.233123869252135E1
-4.291887875931817E1
-4.023686587167261E1
-3.478645219847788E1
-2.7622540360670445E1
-2.015364938743288E1
-1.376417838244748E1
-9.407231691453807
-7.370902270146738
-7.291967014832014
-8.351873140181686
-9.56837724488438
-1.0122620699045537E1
-9.634850160550062
-8.264788877084094
-6.570810134288705
-5.204132860702787
-4.611466935740499
-4.891739946923515
-5.848606736345003
-7.1834243066947225
-8.707859529728555
-1.0428515721354568E1
-1.2416470371206536E1
-1.4542268411516325E1
-1.631559582939791E1
-1.7033378041980885E1
-1.6183126086562545E1
-1.3797302029437457E1
-1.0472325580365625E1
-7.046300938264455
-4.193610266031385
-2.205120730799118
-1.0238694221789688
-4.1966084888938665E-1
-1.5182046017412676E-1
-4.847390281063336E-2
-1.3658886994179623E-2
-3.3965977265019874E-3
-7.454015362409976E-4
-1.443616199470771E-4
-2.4673312584057328E-5
-3.7214903704290445E-6
-4.953587036860867E-7
-5.818834741077656E-8
-6.032057978171691E-9
-5.518336969013387E-10
-4.455168497498601E-11
-3.174192426322204E-12
-1.9957933140908195E-13
-1.107416700906867E-14
-5.422752286830519E-16
-2.3433742583670686E-17
-8.936690857574201E-19
-3.007634139086861E-20
-8.932776492357332E-22
-2.3413218619038315E-23
-5.415629732782273E-25
-1.1054777307735233E-26
-1.9914262326301072E-28
-3.165859520299609E-30
-4.4415263900796944E-32
-5.499029440034197E-34
-6.008319703629467E-36
-5.793395972299336E-38
-4.929769158861414E-40
-3.7019721292107703E-42
-2.4533126428263823E-44
-1.434781736692679E-46
-7.405117836213141E-49
-3.3728055081989915E-51
-1.3557006803561496E-53
-4.808941792534721E-56
-1.5053878886102513E-58
-4.158727897847789E-61
-1.0138781990485602E-63
-2.1813444766949954E-66
-4.1416740337941695E-69
-6.939701121851573E-72
-1.0261688071210949E-74
-1.3390908493672112E-77
-1.5421068503465458E-80
-1.567227636201197E-83
-1.4056036851596405E-86
-1.1125175833683876E-89
-7.770770292935391E-93
-4.789988266519222E-96
-2.60566163606536E-99
-1.2508774943738162E-102
-5.299375940959012E-106
-1.981289196681592E-109
-6.537086084771398E-113
-1.9034160521786388E-116
-4.890986249678352E-120
-1.1091041926819524E-123
-2.219532164712843E-127
-3.919798387643168E-131
-6.109127760667831E-135
-8.402487522879213E-139
-1.0198815508416944E-142
-1.092458092162412E-146
-1.0326972656630293E-150
-8.614983680835394E-155
-6.342333603532258E-159
-4.1205661987232665E-163
-2.362533091114135E-167
-1.1953968184813571E-171
-5.337765396266625E-176
-2.103391230994517E-180
-7.314654659826641E-185
-2.2448161895741948E-189
-6.079683001848984E-194
-1.453095895479686E-198
-3.064931745375067E-203
-0.0
-
-> <joelib2.feature.types.bondlabel.BondKekuleType>
-bond label
-versionID -1359344
-32-bit integer
-int
-13
-2
-1
-2
-1
-2
-1
-1
-1
-1
-2
-1
-1
-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:70>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomValence>
-atom label
-versionID -537703838
-32-bit integer
-int
-13
-2
-2
-3
-3
-2
-2
-3
-2
-3
-1
-1
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.CharacteristicPolynomial>
-joelib2.feature.types.CharacteristicPolynomial
-197
-4.8762758957933445E-5
-5.955835729783836E-4
-6.419635131217289E-3
-6.1064832815090224E-2
-5.126077795129905E-1
-3.7974529919651516
-2.48263465409101E1
-1.4323409654806974E2
-7.292781571308689E2
-3.2768245758293274E3
-1.2993506599288065E4
-4.5468721591122114E4
-1.404146135690586E5
-3.826705738497799E5
-9.203457672790278E5
-1.9533954153922645E6
-3.6588322800819455E6
-6.047947784814331E6
-8.822400258302057E6
-1.13573935347805E7
-1.290279463067976E7
-1.2936062015656076E7
-1.1445468948810121E7
-8.93672383734433E6
-6.157958419632228E6
-3.7446638725572457E6
-2.0097607732655515E6
-9.527678254318223E5
-4.020436030432711E5
-1.616610667908501E5
-9.366537362855402E4
-1.3806227575198424E5
-3.006604214050283E5
-6.276228752778212E5
-1.1671808653559515E6
-1.918161988312256E6
-2.7846077154267393E6
-3.574416795929212E6
-4.066905621344467E6
-4.1236884110117047E6
-3.7695796876220144E6
-3.178970986668875E6
-2.5724680181635865E6
-2.098155171210911E6
-1.778014032947194E6
-1.54192648596119E6
-1.306157852249999E6
-1.0334287857592802E6
-7.420649476921574E5
-4.7615341276737093E5
-2.7014763165031234E5
-1.31696113790769E5
-4.402202266802485E4
--2.4431324961103513E4
--1.1343747695423091E5
--2.676084481699654E5
--5.282596363371674E5
--9.138048334157642E5
--1.3937841530556579E6
--1.876397976062049E6
--2.2312653563724887E6
--2.3477155311302734E6
--2.1970508241193923E6
--1.8555578755682637E6
--1.46963561420468E6
--1.1848177585739691E6
--1.081081716932984E6
--1.1457788826497763E6
--1.2906318805747596E6
--1.3998832246780721E6
--1.3861836789332945E6
--1.2278671597956386E6
--9.705612974476021E5
--6.975904822442234E5
--4.923430467769845E5
--4.1494240746985393E5
--4.972281473948482E5
--7.438363330322754E5
--1.1285726599942436E6
--1.5897842597645374E6
--2.0376370227508508E6
--2.3782541133208955E6
--2.543075276634315E6
--2.5060823661178243E6
--2.2830806810983885E6
--1.9209997419025188E6
--1.4856383519627599E6
--1.0480712974676128E6
--6.680966507147899E5
--3.797267155779998E5
--1.870711020474274E5
--7.267631699222003E4
--1.1635100117165146E4
-1.7285233169068033E4
-2.7406042993788324E4
-2.5085456693349093E4
-1.2188322225883594E4
--1.2073694771612545E4
--4.972162656284314E4
--1.0190268793877543E5
--1.6622634981857275E5
--2.356588498791236E5
--3.012157373079606E5
--3.575798481982246E5
--4.0676800843000994E5
--4.549547296887557E5
--5.03479722406062E5
--5.419492176895257E5
--5.512981622880269E5
--5.16125620132779E5
--4.365839864671103E5
--3.30027674819827E5
--2.2160402074677256E5
--1.3175473057825872E5
--6.924734070021288E4
--3.214585106894955E4
--1.317490791043865E4
--4.766263599230172E3
--1.5218414382807118E3
--4.288426517116091E2
--1.0664778420180971E2
--2.340588082692297E1
--4.533299418695042
--7.748516413678496E-1
--1.1687905176422825E-1
--1.5558523644341925E-2
--1.8277360439066977E-3
--1.8948370066831748E-4
--1.733578369574327E-5
--1.3996785785183405E-6
--9.973012303667584E-8
--6.271011392916367E-9
--3.4798619684537177E-10
--1.7041178941875445E-11
--7.364621754237862E-13
--2.808758800619466E-14
--9.453478390815023E-16
--2.8079024461615025E-17
--7.360131679157028E-19
--1.7025596756994044E-20
--3.4756200317715247E-22
--6.261457394202244E-24
--9.954782086975249E-26
--1.396694024676392E-27
--1.7293543168888984E-29
--1.8896435055249813E-31
--1.8221703086061535E-33
--1.5506409254315195E-35
--1.1645193460254113E-37
--7.717832757813649E-40
--4.513954826722459E-42
--2.3298729727646764E-44
--1.0612567560476247E-46
--4.2660101286106195E-49
--1.513339912239677E-51
--4.737664249157838E-54
--1.3088963690358241E-56
--3.191239771752366E-59
--6.866363618942679E-62
--1.3037891143453059E-64
--2.1847467029194245E-67
--3.2307847496462E-70
--4.216267390170337E-73
--4.855807442285115E-76
--4.935236361420454E-79
--4.426573169005961E-82
--3.50380983416069E-85
--2.4475219583999462E-88
--1.5087797832157417E-91
--8.208018093130503E-95
--3.940614433520378E-98
--1.6695628480483566E-101
--6.242445939676158E-105
--2.0597760194153457E-108
--5.997888595794951E-112
--1.5413099496872889E-115
--3.4953829107196494E-119
--6.995402774311064E-123
--1.23550321803731E-126
--1.9256982094430385E-130
--2.6487792277055277E-134
--3.215262882177938E-138
--3.444295479093102E-142
--3.2560982881550976E-146
--2.716488056937374E-150
--2.0000059315833105E-154
--1.2994750847624294E-158
--7.451055873869593E-163
--3.770343101192182E-167
--1.68367054882394E-171
--6.635085861361291E-176
--2.307539632937392E-180
--7.082147708158504E-185
--1.918200418479467E-189
--4.5849665558023863E-194
--9.671449145384608E-199
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:40>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor>
-joelib2.feature.types.atomlabel.AtomInDonor
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:30>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen>
-joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen
-13
-1.0547350990138542
-9.991744656191353E-1
-3.1804687679099386E-1
-3.137847385639101E-1
-2.570317752585918E-1
-2.563273933413742E-1
-1.7753972946619426E-1
-1.6752448757667285E-1
-1.6097207742042732E-1
-1.565070228232402E-1
-5.1492652665977225E-2
-9.331228623930408E-3
-8.256004141004651E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:9>
-1.499395720713851E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:8>
-3.3372354484999375E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:7>
-6.554968698854356E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:6>
-1.1362334995803113E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:5>
-1.7381119672428103E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:4>
-2.3463948849678491E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:3>
-2.7953593783254658E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:2>
-2.938917462952756E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:1>
-2.7267813955728867E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:0>
-2.232679825334586E-11
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomFreeOxygenCount>
-joelib2.feature.types.atomlabel.AtomFreeOxygenCount
-197
-9.0694506534E-132
-5.090219735092351E-128
-2.521188215084533E-124
-1.1020142140354213E-120
-4.2509139495436904E-117
-1.4470736018591416E-113
-4.347224994424779E-110
-1.1525155796678499E-106
-2.696464341381098E-103
-5.567442595153168E-100
-1.0144484990342548E-96
-1.6312384503886894E-93
-2.314824580637683E-90
-2.8988911658929636E-87
-3.203752262851171E-84
-3.1246338325262883E-81
-2.6893821963547075E-78
-2.0427683008612156E-75
-1.369300870248253E-72
-8.100127372984484E-70
-4.228613596358593E-67
-1.9481273582450075E-64
-7.920450399043296E-62
-2.8418136869256847E-59
-8.998176639627186E-57
-2.514355124483204E-54
-6.2002886638494666E-52
-1.3493058126893633E-49
-2.591326062915413E-47
-4.3918441948081273E-45
-6.568783920329016E-43
-8.670341773347794E-41
-1.0099518010304532E-38
-1.0381934118816774E-36
-9.418225380783674E-35
-7.540030092845096E-33
-5.327092881779004E-31
-3.3213959271274473E-29
-1.8275287515755508E-27
-8.874031733551261E-26
-3.802690032897376E-24
-1.4380502605578424E-22
-4.799217069589154E-21
-1.4134482480088694E-19
-3.6736909625156945E-18
-8.426331052986664E-17
-1.705640914374988E-15
-3.04684164137177E-14
-4.803141151192092E-13
-6.682115934757652E-12
-8.203814900094671E-11
-8.888549376928831E-10
-8.498829475280898E-9
-7.17134359976207E-8
-5.340170667373977E-7
-3.5093196835948208E-6
-2.0351851143998166E-5
-1.0415930955717718E-4
-4.704413169913447E-4
-1.8751068119808468E-3
-6.595682714944762E-3
-2.0474188138515793E-2
-5.608759439538504E-2
-1.355938921034986E-1
-2.8928547626915524E-1
-5.446610553567125E-1
-9.049804679764212E-1
-1.326982753746933
-1.717135397024153
-1.9609069822445733
-1.976162413383901
-1.757524817758559
-1.3794103736095904
-9.554296150841266E-1
-5.840057185137507E-1
-3.1502766219445066E-1
-1.4996622891246372E-1
-6.300157996390202E-2
-2.335729795589714E-2
-7.641998542313903E-3
-2.20650283591693E-3
-5.622315584066284E-4
-1.2642679782778733E-4
-2.50885895726663E-5
-4.393661002004127E-6
-6.790316753488124E-7
-9.261188240916898E-8
-1.1146963510023663E-8
-1.1840216320201149E-9
-1.1098796391876405E-10
-9.181324166741272E-12
-6.702671703785898E-13
-4.318210059735678E-14
-2.4551202655940954E-15
-1.2318418862189017E-16
-5.454442315716559E-18
-2.1313703936815233E-19
-7.349887543110944E-21
-2.236740746816118E-22
-6.007085236172449E-24
-1.4237217803600615E-25
-2.9778283035083495E-27
-5.496514369455509E-29
-8.953405860917058E-31
-1.2870705862952958E-32
-1.6327874322159074E-34
-1.8279744540054345E-36
-1.8060251140478677E-38
-1.5746739319111547E-40
-1.2116318485459824E-42
-8.227424636694253E-45
-4.930265815528483E-47
-2.607293648941273E-49
-1.2168099388390478E-51
-5.011511597361543E-54
-1.821494737431704E-56
-5.84252112989605E-59
-1.653810909155109E-61
-4.131279735895542E-64
-9.107444701014153E-67
-1.771828458475314E-69
-3.042005483565273E-72
-4.609050876276384E-75
-6.162773426690002E-78
-7.272003684276555E-81
-7.572602648061725E-84
-6.959041677744407E-87
-5.643738669564758E-90
-4.039220332162525E-93
-2.5511816447766145E-96
-1.4219961126161164E-99
-6.994692493944343E-103
-3.036351414467009E-106
-1.163184564310583E-109
-3.9324066058763575E-113
-1.17322522868588E-116
-3.0889975189122574E-120
-7.177396116507408E-124
-1.4717344674918445E-127
-2.66320867273675E-131
-4.252987650123653E-135
-5.993717043425069E-139
-7.45438022905446E-143
-8.181633773683031E-147
-7.924679736799605E-151
-6.773865886095786E-155
-5.109808891271273E-159
-3.4016208997088E-163
-1.9983904906760547E-167
-1.0360673491846618E-171
-4.740332553748177E-176
-1.9140039197122571E-180
-6.820088733991319E-185
-2.1446203233912253E-189
-5.9514665785502E-194
-1.4575074076364791E-198
-3.1500012930538544E-203
-6.007916432567156E-208
-1.0112306492038742E-212
-1.502068555876361E-217
-1.968985306152044E-222
-2.2777622203839446E-227
-2.3253454772914823E-232
-2.0949794872942803E-237
-1.6656557733073867E-242
-1.168702367146367E-247
-7.236620242542637E-253
-3.9544021303937334E-258
-1.9069489632734798E-263
-8.115410606073842E-269
-3.047860715507083E-274
-1.0101664118031261E-279
-2.9546355682968034E-285
-7.626549773155922E-291
-1.7372626632814662E-296
-3.492336257883754E-302
-6.195549190710142E-308
-9.699665462E-314
-1.3401E-319
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:9>
-2.2857584751610493E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:8>
-5.087116295121539E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:7>
-9.991396341245892E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:6>
-1.7317847130799238E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:5>
-2.6489563993098656E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:4>
-3.575764530383809E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:3>
-4.259672477263729E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:2>
-4.478130002855387E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:1>
-4.1546111313713E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomENSanderson:0>
-3.4015531176624235E-10
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsHydrogen>
-joelib2.feature.types.atomlabel.AtomIsHydrogen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.bondlabel.BondIsPrimaryAmide>
-bond label
-versionID -354357663
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:9>
-1.4532959071622797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:8>
-1.5278662228693965E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:7>
-1.6187411549721797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:6>
-1.75969577694941E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:5>
-3.05329880123951E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:4>
-3.0736891510075914E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:3>
-9.991618216264953E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:2>
-1.007176296389558
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:1>
-1.0521713524150003
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:0>
-1.0576947141836663
-
-> <joelib2.feature.types.count.HeteroCycles>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:90>
-0.0
-
-> <joelib2.feature.types.ElectrogeometricalState>
-atom label
-?
-64-bit floating point IEEE 754
-double
-13
-2.022928683453326
-2.035181170636783
-1.0224093580464648
-1.036461654877363
-2.0404597191055545
-2.021741553979458
-9.951745773857892E-1
-5.625036829880411E-1
-1.0311379997490984
-4.718997909554006
-2.021070959774674
-2.0404531946519344
-4.618146202464175
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:96>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:12>
-1.2518654607228407E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:95>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:11>
-2.0534836336776885E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:94>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment:10>
-6.923302323277607E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:90>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:9>
-1.1894309123652894E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:9>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:8>
-1.1999626771302086E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:8>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:7>
-1.2114138424207868E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:7>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:6>
-1.2158379768942451E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:6>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:5>
-1.2177015532244546E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:5>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:4>
-1.2319712264843627E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:87>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:3>
-1.599813060799105E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:86>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:2>
-1.6000054402619114E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:85>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:1>
-1.6011893083832703E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:84>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:0>
-1.60160287964956E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:24>
-0.0
-
-> <joelib2.feature.types.SMILESMolecule>
-c1cc(c(cc1)OC(=O)C)C([O-])=O
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:20>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInConjEnvironment>
-joelib2.feature.types.atomlabel.AtomInConjEnvironment
-13
-1.3192365082420743
-1.2411365207246547
-1.228260725009529
-1.150154783140773
-1.1333629314591989
-9.991734401321419E-1
-8.683860440927411E-1
-8.527857883303248E-1
-7.788827820201278E-1
-7.693437354646814E-1
-6.923302323277607E-1
-2.0534836336776885E-2
-1.2518654607228407E-2
-
-> <joelib2.feature.types.FractionRotatableBonds>
-2.3076923076923078E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:13>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfur>
-joelib2.feature.types.atomlabel.AtomIsSulfur
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeElectronsCount:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitrogen:10>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeElectronsCount>
-joelib2.feature.types.atomlabel.AtomFreeElectronsCount
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <SMARTS_c_[CX4H1]([#6])([#6])[#6]>
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:12>
-8.107806971812111E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:11>
-8.8913661149801E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:10>
-5.205220873713503E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:6>
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:5>
-8.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:4>
-1.4E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:3>
-2.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:2>
-2.4E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:1>
-1.8E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:0>
-2.0E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:195>
-6.730003715687261E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:194>
-3.1908068031169876E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:193>
-1.3350542232006233E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:192>
-4.929586489957141E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:191>
-1.606331836212232E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:190>
-4.619268779808821E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:160>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:189>
-1.172261197087383E-175
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:188>
-2.6253592288604162E-171
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:187>
-5.188792140762398E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:186>
-9.050175494388726E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:185>
-1.3930314400007986E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:184>
-1.892247874623332E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:183>
-2.2683409031093783E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:182>
-2.399671603863429E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:181>
-2.2403119264704007E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:180>
-1.845773300902331E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:179>
-1.342027510502827E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:178>
-8.611080869416712E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:177>
-4.876038289826664E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:176>
-2.436630841928628E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:175>
-1.074547348850469E-119
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:174>
-4.18190889444677E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:173>
-1.4362722434851307E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:172>
-4.353235462047537E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:147>
-1.9353E-320
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:171>
-1.1643960922617888E-105
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:146>
-1.416990529E-314
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:170>
-2.748542839885521E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:145>
-9.155067268723795E-309
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:144>
-5.2199858004336113E-303
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:143>
-2.6265779453423413E-297
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:142>
-1.166338078651481E-291
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:141>
-4.570585167396187E-286
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:140>
-1.5806377390337273E-280
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:196>
-0.0
-
-> <joelib2.feature.types.count.NumberOfAtoms>
-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:195>
-1.9263245270144215E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:194>
-9.132189945092155E-200
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:169>
-5.725553430844504E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:193>
-3.8206179123033746E-195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:168>
-1.0525569991772648E-95
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:192>
-1.410605161651387E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:167>
-1.7076032213552924E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:191>
-4.59611111548225E-186
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:166>
-2.4447896457623567E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:190>
-1.32156570593131E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:165>
-3.0889382031159703E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:164>
-3.444214038538939E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:139>
-4.823986431458504E-275
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:163>
-3.389098844878807E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:138>
-1.299250815420452E-269
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:162>
-2.943008582240174E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:137>
-3.088112464402617E-264
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:161>
-2.2553399451512985E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:136>
-6.477484885863793E-259
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:160>
-1.5252663374991814E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:135>
-1.1990378648827327E-253
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:134>
-1.958720991222302E-248
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:133>
-2.8237448176905847E-243
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:132>
-3.592456399433957E-238
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:131>
-4.03339499223406E-233
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:130>
-3.9963470243752417E-228
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:189>
-3.3535145182437857E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:188>
-7.50973844129079E-173
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:187>
-1.4840981411389198E-168
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount>
-joelib2.feature.types.atomlabel.AtomFreeOxygenCount
-13
-2.0326768465651868
-1.0625372561652764
-3.081121594158628E-1
-3.0594439343048385E-1
-1.7091266956773415E-1
-1.665068584733568E-1
-1.513669716549285E-1
-1.4689652008032172E-1
-5.8979895362470516E-2
-2.6966251850033245E-2
-1.0000000000002886E-3
-1.0000000000000054E-3
-5.594588343527484E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:186>
-2.5882940912674325E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:185>
-3.983619140815266E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:184>
-5.410721614405236E-156
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:159>
-9.103167824048004E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:183>
-6.485534274242102E-152
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:158>
-4.79460245527415E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:182>
-6.860401253678336E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:157>
-2.2285677823251344E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:181>
-6.404223298345326E-144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:156>
-9.141390940001458E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:180>
-5.275900598607553E-140
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:155>
-3.309115357467591E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:154>
-1.0571210533406047E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:129>
-3.494369464766161E-223
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:153>
-2.980236487183993E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:128>
-2.6964206209682504E-218
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:152>
-7.414637495143891E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:127>
-1.8361985817873625E-213
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:151>
-1.6279546734408777E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:126>
-1.1034809630827623E-208
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:150>
-3.1543355083840333E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:125>
-5.85225488243702E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:124>
-2.7390175173010027E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:123>
-1.1313046616713877E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:122>
-4.12360951782425E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:121>
-1.3264432675781184E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:120>
-3.7654164535748656E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:179>
-3.835658490925734E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:178>
-2.460914077015513E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:177>
-1.3933690454315828E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:176>
-6.962241050338051E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:175>
-3.070047837707615E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:174>
-1.1946877749781515E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:149>
-5.393698310497138E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:173>
-4.102767308617687E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:148>
-8.139141664777171E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:172>
-1.2434048092107842E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:147>
-1.0838863683341893E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:171>
-3.325533974050014E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:146>
-1.273802483660506E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:170>
-7.849164391536474E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:145>
-1.3210936910416464E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:144>
-1.2091448655302209E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:119>
-9.433015367354408E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:143>
-9.766439042575961E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:118>
-2.0854570869437797E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:142>
-6.961572361048429E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:117>
-4.068788947886482E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:141>
-4.379168235539984E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:116>
-7.005550344106586E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:140>
-2.4310232273023523E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:115>
-1.0644678362188673E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:114>
-1.4273682039047062E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:113>
-1.6890895797512044E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:112>
-1.7639348351373855E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:111>
-1.6256445075314504E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:110>
-1.322153304751794E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:169>
-1.634928071595456E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:168>
-3.0052947050742373E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:167>
-4.87515773111911E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:166>
-6.979165008330854E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:165>
-8.817215414964699E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:164>
-9.83043250690536E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:139>
-1.1909671345403847E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:163>
-9.672238348327226E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:138>
-5.149008822405472E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:162>
-8.398361106237367E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:137>
-1.9645391370130713E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:161>
-6.43539617423262E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:136>
-6.614711763988878E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:160>
-4.351802943350241E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:135>
-1.965505911030293E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:134>
-5.154077851661447E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:109>
-9.489672801225197E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:133>
-1.1927262693460365E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:108>
-6.010821785503872E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:132>
-2.4358121097414973E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:107>
-3.35992555457862E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:131>
-4.389954071179499E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:106>
-1.657443175367501E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:130>
-6.982152960246787E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:105>
-7.215406949875374E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:104>
-2.77201900050276E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:103>
-9.398201775852475E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:102>
-2.811943024913168E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:101>
-7.424743563013898E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:100>
-1.730093561644166E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:159>
-2.597026283237412E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:158>
-1.3677183007912545E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:157>
-6.356677243205748E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:156>
-2.6072150449652082E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:155>
-9.437060428149567E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:154>
-3.01446196228524E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:129>
-9.800132165434729E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:153>
-8.497595812406628E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:128>
-1.2139133832228427E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:152>
-2.113953946414704E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:127>
-1.3269564260247977E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:151>
-4.640963610886069E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:126>
-1.2800850495085956E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:150>
-8.991538214716967E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:125>
-1.0897683743184613E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:124>
-8.187339655736343E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:123>
-5.428310596640239E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:122>
-3.176142119917288E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:121>
-1.6400182680193192E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:120>
-7.47328061199108E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:149>
-1.5373509316670133E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:148>
-2.3196647670026504E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:147>
-3.088805960028434E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:146>
-3.629687341680151E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:145>
-3.764098649512653E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:144>
-3.444815500654939E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:119>
-3.0053038311194345E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:143>
-2.7821729654240113E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:118>
-1.0665500798193436E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:142>
-1.9829669483431396E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:117>
-3.3403535457990874E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:141>
-1.2472686732472206E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:116>
-9.232662928572741E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:140>
-6.9233732136210455E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:115>
-2.2521375094859204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:114>
-4.848596911263279
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:113>
-9.213612324340012
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:112>
-1.5456623299007111E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:111>
-2.289944166940353E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:110>
-2.9982401341582847E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:9>
-7.980204659668411E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:8>
-1.8835833342118002E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:7>
-3.9234565120845944E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:6>
-7.212171435141122E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:5>
-1.1699746014974385E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:4>
-1.6749429554979555E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:139>
-3.3914753282845917E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:3>
-2.1161029932271595E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:138>
-1.466130979352685E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:2>
-2.3593196054516106E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:137>
-5.593325179983997E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:1>
-2.321399817383495E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:136>
-1.883131104150894E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:0>
-2.0157019199902687E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:135>
-5.595053386554517E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:134>
-1.467037120593602E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:109>
-3.474082057836403E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:133>
-3.394619969151556E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:108>
-3.5720383970616E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:132>
-6.931933880895065E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:107>
-3.275913490960076E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:131>
-1.2491967748212947E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:106>
-2.7053350273205638E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:130>
-1.9866460250368865E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:105>
-2.0451599778379325E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:104>
-1.4515934093478428E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:103>
-9.990389704939364
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:102>
-6.888638752764825
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:101>
-4.925257892599959
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:100>
-3.881855531834828
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:129>
-2.788196209590428E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:128>
-3.453340367371534E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:127>
-3.7745803444201616E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:126>
-3.6409209026688136E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:125>
-3.099325474968102E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:124>
-2.328287886108832E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:123>
-1.5435477805415901E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:122>
-9.03063083704228E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:121>
-4.6626424628933676E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:120>
-2.1245401139667567E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:119>
-8.543229512038267E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:118>
-3.0318973116472744E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:117>
-9.496507696042466E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:116>
-2.6255090650856103E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:115>
-6.408387982183435E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:114>
-1.3814623348165275E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:113>
-2.632197961586448E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:112>
-4.4396000063766744E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:111>
-6.648002047775822E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:110>
-8.887736663635784E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:160>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRingsCount>
-joelib2.feature.types.atomlabel.AtomInRingsCount
-7
-1.2E1
-1.2E1
-1.2E1
-6.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:109>
-1.0717514141587692
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:108>
-1.1861908067504705
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:107>
-1.2362760412539384
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:106>
-1.24930627630952
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:105>
-1.2483933079555303
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:104>
-1.2305734955844831
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:103>
-1.1712512367308028
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:102>
-1.0517012545483342
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:101>
-8.852111718755108E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:100>
-7.196243750084155E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:138>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsPolarHydrogen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:120>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:12>
-6.456125588312695E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:11>
-9.99999999999946E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:10>
-9.53996150605844E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:195>
-1.0670687364872285E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:194>
-5.059060676963739E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:193>
-2.116706148376631E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:192>
-7.815638166852884E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:191>
-2.5467218214045115E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:190>
-7.323383289529987E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:189>
-1.858468526538837E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:188>
-4.1620936438939535E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:187>
-8.22586683492531E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:186>
-1.4347118741328028E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInDonAcc:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:185>
-2.2083143849734786E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:184>
-2.9996480444735385E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:183>
-3.5957781673106894E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:182>
-3.80389632788092E-147
-
-> <SMARTS_c_[IX1][CX4]>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:181>
-3.551220538112909E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:180>
-2.925767464321731E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:179>
-2.1272334776357953E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:178>
-1.3649090172485102E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:177>
-7.728681982336919E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:176>
-3.862071970226811E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:175>
-1.7031326652791184E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:174>
-6.628111188673854E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:173>
-2.276377490901588E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:172>
-6.899410267782682E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:171>
-1.8454099142377471E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:170>
-4.3559904504055805E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:169>
-9.073903979126238E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:168>
-1.6680713767404138E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:167>
-2.7061276068645233E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:166>
-3.8743165716835314E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:165>
-4.895027401661614E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:164>
-5.457934771640092E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:163>
-5.370500304966415E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:162>
-4.663525338921508E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:161>
-3.5737743442890403E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:160>
-2.416868956363136E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:159>
-1.4424217778595648E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:158>
-7.597043775372018E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:157>
-3.531101307620908E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:156>
-1.448401337579157E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:155>
-5.243011948496031E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:154>
-1.6748887612265993E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:153>
-4.7217640367940326E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:152>
-1.1747238399045713E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:151>
-2.5791730105677787E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:150>
-4.99733379949469E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:149>
-8.544948190410155E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:148>
-1.2894179124678627E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:147>
-1.717082472333428E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:146>
-2.0179100426120356E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:145>
-2.0927899404020546E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:144>
-1.9154140431018087E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:143>
-1.547080406821628E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:142>
-1.1027480424507373E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:141>
-6.936699733426174E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:140>
-3.850726615188009E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:139>
-1.886451605328907E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:138>
-8.15571123917837E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:137>
-3.1116533136376273E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:136>
-1.0476923136599609E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:135>
-3.113074416302767E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:134>
-8.163162424001313E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:133>
-1.8890374341285154E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:132>
-3.857766005054081E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:131>
-6.952554322410763E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:130>
-1.105773282337868E-12
-
-> <joelib2.feature.types.atomlabel.AtomIsChiral>
-atom label
-versionID -1379037236
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:129>
-1.552033131173281E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:128>
-1.9224235624722111E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:127>
-2.1014079827228633E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:126>
-2.0271453594572192E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:125>
-1.725729202355038E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:124>
-1.2965035162582255E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:123>
-8.595836489263203E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:122>
-5.029400152303204E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:121>
-2.596917989973936E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:120>
-1.1833550683175503E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise>
-joelib2.feature.types.atomlabel.AtomIsAntiClockwise
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:119>
-4.758699624394642E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:118>
-1.688810904467218E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:117>
-5.2893158250747904E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:116>
-1.4620293031828518E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:115>
-3.5667714450997523E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:114>
-7.680787520599461E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:113>
-1.4603060527243996
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:112>
-2.4523386625943076
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:111>
-3.640757882481939
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:110>
-4.786478740888242
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:9>
-3.2768245758293274E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:8>
-7.292781571308689E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:7>
-1.4323409654806974E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:6>
-2.48263465409101E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:5>
-3.7974529919651516
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:4>
-5.126077795129905E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:3>
-6.1064832815090224E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:2>
-6.419635131217289E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:1>
-5.955835729783836E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:0>
-4.8762758957933445E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:9>
-5.567442595153168E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:8>
-2.696464341381098E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:7>
-1.1525155796678499E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:6>
-4.347224994424779E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:5>
-1.4470736018591416E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:4>
-4.2509139495436904E-117
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState>
-joelib2.feature.types.IntrinsicState
-7
-1.1072222222222223E2
-9.177777777777776E1
-1.271111111111111E2
-1.172222222222222E2
-1.2322222222222223E2
-1.0E2
-7.0E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:3>
-1.1020142140354213E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:2>
-2.521188215084533E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:1>
-5.090219735092351E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:0>
-9.0694506534E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:109>
-5.5909362621306675
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:108>
-5.838602990164297
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:107>
-5.513246883082596
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:106>
-4.797203483475746
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:105>
-3.952021691271677
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:104>
-3.1753825146853183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:103>
-2.53884215577005
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:102>
-2.0301954917644895
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:101>
-1.6386348587042672
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:100>
-1.4047422433007766
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:145>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsNitroOxygen>
-joelib2.feature.types.atomlabel.AtomIsNitroOxygen
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:140>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:12>
-2.192631084899241
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:11>
-2.3240304223050585
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENPauling:10>
-2.347213377713061
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:99>
-4.153967806269854E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:98>
-1.210108379414788E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:97>
-3.1119288358518403E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:96>
-7.127978537693052E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:95>
-1.8457371869261722E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:94>
-2.605416393069938E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:93>
-1.1358540328280844E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:92>
-4.8006191928980167E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:91>
-1.796308494939022E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:90>
-5.9323006478676586E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:89>
-1.7289404895085386E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:88>
-4.446826427728974E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:87>
-1.0093307768478652E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:86>
-2.0217623330679518E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:85>
-3.573881204591476E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:84>
-5.575249352281781E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:83>
-7.675483527057391E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:82>
-9.325610810144359E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:81>
-1.0000740171655165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:80>
-9.470892899418087E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:79>
-7.937170404127832E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:78>
-5.937263333254466E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:77>
-4.0996519507792695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:76>
-2.920929984443239E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:75>
-2.67317608276294E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:74>
-3.408512130433963E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:73>
-4.9669947142172477E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:72>
-6.96036166493327E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:71>
-8.805204241043662E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:70>
-9.885350519992304E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:69>
-9.807253574607553E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:68>
-8.589308693966695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:67>
-6.639211669690069E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:66>
-4.5289369869370877E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:65>
-2.726410367648814E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:64>
-1.4484377701812995E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:63>
-6.790812874389213E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:62>
-2.8096802789948253E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:61>
-1.025900495392376E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:60>
-3.305725343629662E-3
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum>
-joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum
-2.336736111111112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:59>
-9.400295158544641E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:58>
-2.3590092206749518E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor>
-joelib2.feature.types.atomlabel.AtomInDonor
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:57>
-5.2244725833175075E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:56>
-1.0224152209279783E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:55>
-1.8762170965535177E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:54>
-1.1220988277082825E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:53>
-5.625347247076046E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:52>
-3.228556257116446E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:51>
-1.6453397055851468E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:50>
-7.400670632724596E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated
-7
-2.0E1
-1.8E1
-2.4E1
-2.2E1
-1.4E1
-8.0
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:49>
-2.9376557348074804E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:48>
-1.0290676827078847E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:47>
-3.181267397422019E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:46>
-8.678998314639445E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:45>
-2.089547401462006E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:44>
-4.439642961829059E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:43>
-8.32447890988866E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:42>
-1.3774608479269945
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:41>
-2.0114751149546417
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:40>
-2.5921686788447715
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:39>
-2.947983494742576
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:38>
-2.9586938623172143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:37>
-2.6205244020734804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:36>
-2.0482812041717002
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:35>
-1.412876317498653
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:34>
-8.600662497133714E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:33>
-4.6203285576818265E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:32>
-2.1904180440962578E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:31>
-9.164195620373511E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:30>
-3.3835678372158125E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:29>
-1.1024746679043053E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:28>
-3.170118850928124E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:27>
-8.044437174570601E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:26>
-1.8014780635612255E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive>
-joelib2.feature.types.atomlabel.AtomIsPositive
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:25>
-3.5602089382521095E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:24>
-6.209193418600392E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:23>
-9.556702904028434E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:22>
-1.298058232038892E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:21>
-1.555942203124595E-8
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomValenceSum>
-joelib2.feature.types.atomlabel.AtomValenceSum
-197
-6.096880001603457E-10
-7.446489201750741E-9
-8.026175919706941E-8
-7.634471506897163E-7
-6.408589831778485E-6
-4.7474365369781556E-5
-3.103623653284721E-4
-1.7905734140671284E-3
-9.11650562956879E-3
-4.096169040222265E-2
-1.62420383168008E-1
-5.683506805383114E-1
-1.7551144090734643
-4.7830803077493815
-1.1503317517035967E1
-2.4414719320685997E1
-4.5729195177329586E1
-7.558725497023761E1
-1.1025969410303877E2
-1.419378382354534E2
-1.6124742337420693E2
-1.6165925637768532E2
-1.4302817097754837E2
-1.116750071803267E2
-7.694944518170793E1
-4.6793567963125895E1
-2.5121722751966715E1
-1.1945904807363192E1
-5.1853416407720605
-2.583019164720042
-2.898648909306544
-6.40624445724636
-1.4946352514882292E1
-3.144905778198687E1
-5.854748621413766E1
-9.626496247032655E1
-1.3986038503980143E2
-1.7982956493845188E2
-2.053496200682374E2
-2.098621721234604E2
-1.9505156304093396E2
-1.6992254851308778E2
-1.4527211161821114E2
-1.2751170739413455E2
-1.1616032879060461E2
-1.0619388526198334E2
-9.275475793883079E1
-7.453397057648465E1
-5.391922267829359E1
-3.474863613173635E1
-1.989084035182921E1
-1.0240309078189863E1
-5.216620630352243
-3.9108587664359837
-6.029764729917868
-1.2212629978213348E1
-2.3597110790421517E1
-4.070120327180234E1
-6.20629583654146E1
-8.357577558802156E1
-9.946883589211666E1
-1.0492294595564762E2
-9.889817833026517E1
-8.521227758438442E1
-7.096093995183033E1
-6.314921839552453E1
-6.540156187140666E1
-7.633069893187586E1
-9.022211825225341E1
-9.973525744483668E1
-9.940780268822078E1
-8.815392081233526E1
-6.937580149416462E1
-4.883905526401374E1
-3.192146359920309E1
-2.1928940463187363E1
-1.9954241389048363E1
-2.5537623296036703E1
-3.721047002895596E1
-5.267743995847257E1
-6.899196788285802E1
-8.30247672814914E1
-9.209200182329661E1
-9.443847412373849E1
-8.951078524951733E1
-7.813774527068358E1
-6.2547363719642E1
-4.5943556926410736E1
-3.1588562943690096E1
-2.1789201062674024E1
-1.729997000859758E1
-1.7326694971489434E1
-1.9975672791284094E1
-2.2942725117770642E1
-2.4297955862730642E1
-2.3154383674878456E1
-1.991735907616061E1
-1.5950921376433094E1
-1.2838209651384231E1
-1.164819514765367E1
-1.2561305417778518E1
-1.4968918113656033E1
-1.7938671879840395E1
-2.077864516181456E1
-2.335010649443331E1
-2.588748525134575E1
-2.8445063134891715E1
-3.04580382566974E1
-3.0878550286345963E1
-2.8851166884922108E1
-2.437797162172515E1
-1.8417033168331923E1
-1.2362409711642536E1
-7.348666962656043
-3.8618320111029427
-1.7925816019235952
-7.346378885193412E-1
-2.6575384944813896E-1
-8.484939023054908E-2
-2.390870963417123E-2
-5.945513461864314E-3
-1.3047945922680048E-3
-2.527035396181857E-4
-4.319120369905327E-5
-6.514683094200365E-6
-8.671712717255636E-7
-1.0186614393635177E-7
-1.0560102807241566E-8
-9.660946325090165E-10
-7.799816930741331E-11
-5.557280959338665E-12
-3.494246155518682E-13
-1.9389108116902938E-14
-9.49457132358936E-16
-4.1030431280920914E-17
-1.56476813659005E-18
-5.266318208946339E-20
-1.564146370514263E-21
-4.099783057398654E-23
-9.483257701303484E-25
-1.9358309065943301E-26
-3.4873093738429984E-28
-5.544044734613293E-30
-7.778147338518532E-32
-9.630277377026418E-34
-1.0522395407600383E-35
-1.0146204932128536E-37
-8.633876519736906E-40
-6.48367485040936E-42
-4.2968462335423377E-44
-2.512994790512053E-46
-1.2970196481761835E-48
-5.907649392579699E-51
-2.374630608771267E-53
-8.423461613028649E-56
-2.6369283627070255E-58
-7.284827171586287E-61
-1.7760425450269844E-63
-3.8212079111818554E-66
-7.255396684989713E-69
-1.215723599276242E-71
-1.7977186461959056E-74
-2.345966411248237E-77
-2.7016870891175118E-80
-2.745753184108738E-83
-2.462641168161217E-86
-1.9491890620571396E-89
-1.3615073396325129E-92
-8.392651680628921E-96
-4.565534217253115E-99
-2.1917811924348184E-102
-9.285728485889478E-106
-3.4717461014683064E-109
-1.1454948028216926E-112
-3.3354273119108913E-116
-8.570832920051439E-120
-1.9436039291621578E-123
-3.8896067804141885E-127
-6.869368585569148E-131
-1.0706342479583337E-134
-1.472579107665503E-138
-1.787431175444581E-142
-1.914666827996793E-146
-1.809965466285981E-150
-1.5099430073987104E-154
-1.111639608541749E-158
-7.222385423921093E-163
-4.141050246051504E-167
-2.095335302988528E-171
-9.356420917718433E-176
-3.6870511545265122E-180
-1.2822176946995482E-184
-3.935116185625068E-189
-1.0657774919083312E-193
-2.5473505837769963E-198
-5.373089640104163E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:20>
-1.645909454271805E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:19>
-1.53649663431115E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:193>
-4.20286E-318
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:18>
-1.2658157085640694E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:192>
-3.09974460514E-312
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:17>
-9.202854224254402E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:191>
-2.0179459897733155E-306
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:16>
-5.904563517140822E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:190>
-1.159328075030358E-300
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:15>
-3.3432299526432888E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:14>
-1.67054390266232E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:13>
-7.366526106531346E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:12>
-2.8666902229696003E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:11>
-9.844915488887919E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:10>
-2.9837086529715335E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:189>
-5.877821022994983E-295
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:188>
-2.6299019212643992E-289
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:187>
-1.0384269162174938E-283
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:186>
-3.618474451480681E-278
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:185>
-1.1127260985499503E-272
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:184>
-3.0197029823769274E-267
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:183>
-7.231915968530995E-262
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:182>
-1.5284657246385918E-256
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:181>
-2.8508293877754284E-251
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:180>
-4.692453089328597E-246
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:179>
-6.816192420019373E-241
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:178>
-8.737696067228455E-236
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:177>
-9.884739214489651E-231
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:176>
-9.868398704337253E-226
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:175>
-8.694434678966215E-221
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:174>
-6.760038979121463E-216
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:173>
-4.638421820375706E-211
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:172>
-2.808694292448851E-206
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:171>
-1.5009004650532184E-201
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:170>
-7.078031683913229E-197
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:84>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen>
-atom label
-versionID -1800317130
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:169>
-2.9456849938429578E-192
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:168>
-1.0818655508634365E-187
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:167>
-3.5064969989813234E-183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:166>
-1.0029674546355705E-178
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:165>
-2.5317067516990966E-174
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:164>
-5.639662938163808E-170
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:163>
-1.1086796782408577E-165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:162>
-1.9234115313004413E-161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:161>
-2.9447710402184697E-157
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:160>
-3.978726085744398E-153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:75>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:12>
-5.594588343527484E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:74>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:11>
-1.0000000000000054E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:73>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:10>
-1.0000000000002886E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:9>
-1.499395720713851E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:8>
-3.3372354484999375E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:7>
-6.554968698854356E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:6>
-1.1362334995803113E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:5>
-1.7381119672428103E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:4>
-2.3463948849678491E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:3>
-2.7953593783254658E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:2>
-2.938917462952756E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:1>
-2.7267813955728867E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:0>
-2.232679825334586E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:159>
-4.744055256930303E-149
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:158>
-4.9919316030219504E-145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:157>
-4.635543953406066E-141
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:156>
-3.798795983997408E-137
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:155>
-2.7472895033803597E-133
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:154>
-1.7533801000590667E-129
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:153>
-9.875541295649246E-126
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:152>
-4.908614605784418E-122
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:151>
-2.1531294986754496E-118
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:150>
-8.33478797410106E-115
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:12>
-7.593503549612397E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:11>
-7.61117588164862E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:69>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeteroValence:10>
-9.990000000000006E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:149>
-2.847292942444537E-111
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:148>
-8.583866142820633E-108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:147>
-2.2837413285574663E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:146>
-5.3619662470716474E-101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:145>
-1.1110009494321893E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:144>
-2.0315053673456063E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:143>
-3.2781944287050264E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:142>
-4.6683631407390465E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:141>
-5.866887286459107E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:140>
-6.506748906699776E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:139>
-6.368447025824672E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:138>
-5.500678004180374E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:137>
-4.192876741073629E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:136>
-2.8204678760198432E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:135>
-1.6743390626460824E-67
-
-> <joelib2.feature.types.atomlabel.AtomMass>
-atom label
-versionID -1492662516
-64-bit floating point IEEE 754
-double
-13
-1.201099967956543E1
-1.201099967956543E1
-1.201099967956543E1
-1.201099967956543E1
-1.201099967956543E1
-1.201099967956543E1
-1.201099967956543E1
-1.599899959564209E1
-1.201099967956543E1
-1.599899959564209E1
-1.201099967956543E1
-1.599899959564209E1
-1.599899959564209E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:134>
-8.771600651952257E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:133>
-4.055341972202743E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:132>
-1.654585841605487E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:131>
-5.957503616336214E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:130>
-1.893008287679692E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:40>
-0.0
-
-> <SMARTS_c_[BrX1][CX4]>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:129>
-5.308281013377893E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:128>
-1.313616170652061E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:127>
-2.8687734700805867E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:126>
-5.5288806577907976E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:125>
-9.403539760103809E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:124>
-1.4114279210163015E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:123>
-1.8695592504713244E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:122>
-2.1854101321093162E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:121>
-2.254446122156387E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:120>
-2.052390326774943E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:195>
-5.778973581043264E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:194>
-2.7396569835276465E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:193>
-1.1461853736910124E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:192>
-4.231815484954161E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:191>
-1.378833334644675E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:190>
-3.96469711779393E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:119>
-1.6488959342895792E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:118>
-1.1690678705869417E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:117>
-7.314748399511049E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:116>
-4.03898508973125E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:115>
-1.9681504645374845E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:114>
-8.463646850423217E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:113>
-3.211958760448315E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:112>
-1.0757109190541605E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:189>
-1.0060543554731357E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:111>
-3.179321032851601E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:188>
-2.252921532387237E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:110>
-8.292517163281447E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:187>
-4.452294423416759E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:186>
-7.764882273802298E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:185>
-1.1950857422445796E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:184>
-1.6232164843215708E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:183>
-1.9456602822726308E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:182>
-2.058120376103501E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:181>
-1.9212669895035977E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:180>
-1.582770179582266E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:109>
-1.908761052241786E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:108>
-3.877304776775544E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:107>
-6.950587346930237E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:106>
-1.0995785528538493E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:105>
-1.5351266286629783E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:104>
-1.8913649631598925E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:103>
-2.0564571465020667E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:102>
-1.9732275841070426E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:179>
-1.1506975472777202E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:101>
-1.6708900840700785E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:178>
-7.382742231046539E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomialCoefficients:100>
-1.2486242786756543E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:177>
-4.180107136294748E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:176>
-2.0886723151014152E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:175>
-9.210143513122845E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:174>
-3.5840633249344545E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:173>
-1.2308301925853063E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:172>
-3.7302144276323527E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:171>
-9.976601922150043E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:170>
-2.3547493174609423E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:169>
-4.904784214786367E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:168>
-9.015884115222712E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:167>
-1.462547319335733E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:166>
-2.0937495024992563E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:165>
-2.6451646244894096E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:195>
-1.909092315055977E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:164>
-2.949129752071608E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:194>
-9.051435435246838E-200
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:163>
-2.9016715044981677E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:193>
-3.78722559918526E-195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:162>
-2.51950833187121E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:192>
-1.3984214734622612E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:161>
-1.9306188522697863E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:191>
-4.556886188693805E-186
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:160>
-1.3055408830050722E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:190>
-1.310422886584193E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:159>
-7.791078849712236E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:189>
-3.3255841892407257E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:158>
-4.1031549023737635E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:188>
-7.447964771740872E-173
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:157>
-1.9070031729617242E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:187>
-1.4720429125885925E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:156>
-7.821645134895626E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:186>
-2.5675358554290595E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:155>
-2.83111812844487E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:185>
-3.952080239583004E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:154>
-9.04338588685572E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:184>
-5.368440939882099E-156
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:153>
-2.5492787437219885E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:183>
-6.435522240306975E-152
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:152>
-6.3418618392441126E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:182>
-6.808204638551723E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:151>
-1.3922890832658208E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:181>
-6.356156715897808E-144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:150>
-2.69746146441509E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:180>
-5.236845745524715E-140
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:149>
-4.6120527950010394E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:179>
-3.807659955357681E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:148>
-6.958994301007951E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:178>
-2.443203946756151E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:147>
-9.266417880085302E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:177>
-1.3834850666115155E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:146>
-1.0889062025040453E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:176>
-6.913570883061725E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:145>
-1.129229594853796E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:175>
-3.048902622643424E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:144>
-1.0334446501964815E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:174>
-1.1865823323236115E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:143>
-8.346518896272034E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:173>
-4.075354487793149E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:142>
-5.9489008450294185E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:172>
-1.235225061068325E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:141>
-3.741806019741662E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:171>
-3.3039996097191234E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:140>
-2.0770119640863134E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:170>
-7.799146353989082E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:52>
-0.0
-
-> <joelib2.algo.DFS>
-0
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:50>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsPhosphorus>
-joelib2.feature.types.atomlabel.AtomIsPhosphorus
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:139>
-1.0174425984853775E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:169>
-1.624678160827972E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:138>
-4.3983929380580546E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:168>
-2.986763290920746E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:137>
-1.6779975539951991E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:167>
-4.8455988436301E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:136>
-5.6493933124526816E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:166>
-6.937568732538409E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:135>
-1.6785160159663553E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:165>
-8.765573393660982E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:134>
-4.401111361780807E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:164>
-9.773869853396509E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:133>
-1.0183859907454668E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:163>
-9.617583440804577E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:132>
-2.0795801642685194E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:162>
-8.351770730527532E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:131>
-3.7475903244638844E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:161>
-6.4003592928123E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:130>
-5.959938075110659E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:160>
-4.3285589328990276E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:129>
-8.364588628771285E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:159>
-2.583422899943317E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:128>
-1.0360021102114603E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:158>
-1.3606952378335664E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:127>
-1.1323741033260483E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:157>
-6.324692487066695E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:126>
-1.092276270800644E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:156>
-2.594365461371987E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:125>
-9.297976424904307E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:155>
-9.391524226895621E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:154>
-3.0002276013438E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:124>
-6.984863658326496E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:153>
-8.458347252209719E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:123>
-4.630643341624771E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:152>
-2.104408316130391E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:122>
-2.7091892511126842E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:151>
-4.62048641423406E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:121>
-1.3987927388680102E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:150>
-8.95279366916575E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:120>
-6.37362034190027E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:149>
-1.530885266698377E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:119>
-2.5629688536114798E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:148>
-2.3101485160534084E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsClockwise>
-joelib2.feature.types.atomlabel.AtomIsClockwise
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:118>
-9.095691934941821E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:147>
-3.076453450757947E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:117>
-2.8489523088127397E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:146>
-3.615546782110233E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:116>
-7.876527195256831E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:145>
-3.749823376367707E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:115>
-1.9225163946550303E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:144>
-3.4321070765734783E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:114>
-4.144387004449583E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:143>
-2.7721966544520234E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:113>
-7.896593884759345E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:142>
-1.9760613834552337E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:112>
-1.3318800019130024
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:141>
-1.2430540619619082E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:111>
-1.9944006143327464
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:140>
-6.900694364503849E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:110>
-2.6663209990907353
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:20>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomInAromaticSystem>
-atom label
-versionID -1423628628
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:99>
-2.782171304978676E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:98>
-2.2210213918521378E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:97>
-1.5647134140902548E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:96>
-9.728145549386918E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:95>
-5.33750756478184E-68
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:94>
-2.5844024086997273E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:93>
-1.104320058205512E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:92>
-4.16430925027144E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:139>
-3.3807165377541414E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:91>
-1.3858115498426348E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:109>
-3.2152542424763078
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:138>
-1.4616315646645201E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:90>
-4.069851558372476E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:108>
-3.5585724202514064
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:137>
-5.576738214907578E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:107>
-3.708828123761731
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:136>
-1.877741448676435E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:106>
-3.7479188289272214
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:135>
-5.579618650815373E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:105>
-3.7451799238479233
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:134>
-1.4631418465416097E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:104>
-3.6917204865234536
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:133>
-3.385957756294327E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:103>
-3.5137537076917025
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:132>
-6.914962499285065E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:102>
-3.1551037396494475
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:131>
-1.246267623445846E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:101>
-2.655633312422973
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:130>
-1.982193218403374E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:100>
-2.158871606316753
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:89>
-1.0547903594302858E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:88>
-2.4124977892977256E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:87>
-4.869460935266719E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:86>
-8.673772717020935E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:85>
-1.363478768090071E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:84>
-1.8914806855780268E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:83>
-2.3156271459568563E-39
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomBondOrderSum>
-joelib2.feature.types.atomlabel.AtomBondOrderSum
-2.0450694444444446
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:82>
-2.501776697932903E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:129>
-2.7822352519685927E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:81>
-2.385292506566211E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:128>
-3.446314456186832E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:80>
-2.0070025965807868E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:127>
-3.7672907939261403E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:126>
-3.63426487452562E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:125>
-3.0939778390000266E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:124>
-2.3245078144406985E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:123>
-1.5411964930169142E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:122>
-9.017750255691471E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:121>
-4.6564139813596244E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:120>
-2.1218669848380747E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:79>
-1.4902784267828983E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:78>
-9.765625930790149E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:77>
-5.647366127355401E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:76>
-2.882073115572236E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:75>
-1.2980075951719298E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:74>
-5.1589659672362864E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:73>
-1.8095112266387012E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:72>
-5.601096959268742E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:119>
-8.532924757741887E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:71>
-1.5300234576408829E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:118>
-3.028244007605799E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:70>
-3.688385259056766E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:117>
-9.48411926428839E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:116>
-2.621297640519993E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:115>
-6.393649966993381E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:114>
-1.3762412339590888E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:113>
-2.614288213772827E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:112>
-4.382536622178739E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:111>
-6.483519668291223E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:110>
-8.464655763941322E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:9>
-8.327818620642096E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:8>
-1.8534443696430203E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:7>
-3.6403324389828E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:6>
-6.309801958972777E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:5>
-9.651695324871133E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:4>
-1.3028807641628577E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:3>
-1.552097262266848E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:69>
-7.84671097013419E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:2>
-1.6317228157849986E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:68>
-1.4731678215793208E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:1>
-1.5138645945497113E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:67>
-2.440787565555407E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:0>
-1.2394838445732502E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:66>
-3.5687894856053786E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:65>
-4.604951605448399E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:64>
-5.243755131145667E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:63>
-5.2695427582193124E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:62>
-4.673224756111017E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:109>
-9.752612290047724E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:61>
-3.657409861689708E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:108>
-9.916212100473402E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:60>
-2.526061204444923E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:107>
-8.897824699011847E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:106>
-7.045877248901161E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:105>
-4.9237896384819113E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:104>
-3.0365266506825245E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:103>
-1.6526005538958344E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:102>
-7.937283282179684E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:101>
-3.364256166262477E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:100>
-1.258402081107439E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:59>
-1.5396694360757778E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:58>
-8.281799954953599E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:57>
-3.931299836908304E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:56>
-1.646884162289492E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:55>
-6.088471410879278E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:54>
-1.986453354856315E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:53>
-5.7198974243174425E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:52>
-1.4536896801865512E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:51>
-3.2614116148627537E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:50>
-6.461960733596551E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:49>
-1.1317290564110563
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:48>
-1.755611669410733
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:47>
-2.4232451494542895
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:46>
-3.0055179043360716
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:45>
-3.417254386333094
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:44>
-3.691167519400617
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:43>
-3.9767974028606394
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:42>
-4.437344224662844
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:41>
-5.103266360126112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:40>
-5.79652698512311
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen>
-joelib2.feature.types.atomlabel.AtomIsSulfateOxygen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.count.NumberOfCl>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:39>
-6.202366911292462
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:38>
-6.053212769405957
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:37>
-5.294832574561337
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:36>
-4.116028054523488
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:35>
-2.8325455150458327
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:34>
-1.7226757240097623
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:33>
-9.254257213412206E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:32>
-4.4011254955932505E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:31>
-1.8974118106581525E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:30>
-8.956426593276656E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:0>
-0.0
-
-> <joelib2.feature.types.count.NumberOfBr>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:29>
-8.910783490455598E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:28>
-1.8810203283683086E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:27>
-4.365237269205896E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:26>
-9.187673493797436E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:25>
-1.7115883903206668
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:24>
-2.8147682513746073
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:12>
-5.203550552246435E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:23>
-4.085202718559921
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:11>
-8.309474238837443E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:22>
-5.2323803714316055
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:10>
-9.877179772245575E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:21>
-5.914232032454793
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:20>
-5.899437722811377
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:19>
-5.193212305899856
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:18>
-4.034360727125659
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:17>
-2.7658369265526335
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:16>
-1.6733685667627998
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:15>
-8.934491418986071E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:14>
-4.2097980097263354E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:13>
-1.7505151508120373E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:12>
-6.423676811610583E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:11>
-2.0802459458117158E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:10>
-5.945096098719593E-3
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInConjEnvironment>
-joelib2.feature.types.atomlabel.AtomInConjEnvironment
-1.0034027777777779
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitValence>
-joelib2.feature.types.atomlabel.AtomImplicitValence
-7
-1.9E2
-1.92E2
-2.28E2
-2.16E2
-1.76E2
-1.32E2
-5.0E1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen>
-joelib2.feature.types.atomlabel.AtomIsSulfateOxygen
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen>
-joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomImplicitValence>
-joelib2.feature.types.atomlabel.AtomImplicitValence
-1.9200694444444444
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsAxial>
-joelib2.feature.types.atomlabel.AtomIsAxial
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial:6>
--2.4863454056654316E6
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial:5>
--3.0355092916453136E6
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial:4>
--4.715914104487336E6
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial:3>
--2.260369450333501E6
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial:2>
-8.081108902983708E6
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial:1>
-2.6246434544742186E7
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial:0>
-5.733156078999084E7
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial>
-joelib2.feature.types.CharacteristicPolynomial
-13
-4.568679824913495E3
-2.4566142782537686E3
-1.1442953000766634E3
-3.739550420051675E2
-2.8807055240945857E2
-2.7285361377637594E2
-2.3091680776111278E2
-2.2436726131940736E2
-1.663483865908656E2
-1.119998923388579E2
-6.75555634914624E1
-4.0546903716045094E1
-3.4889010807430054E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENAllredRochow>
-joelib2.feature.types.atomlabel.AtomENAllredRochow
-7
-2.105E2
-1.875E2
-2.665E2
-2.4E2
-2.465E2
-1.725E2
-1.14E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjugatedTopologicalDistance>
-joelib2.feature.types.ConjugatedTopologicalDistance
-7
-2.72E2
-2.52E2
-2.88E2
-2.76E2
-2.36E2
-1.76E2
-8.0E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen>
-joelib2.feature.types.atomlabel.AtomIsHydrogen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:193>
-8.567E-321
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:192>
-6.317990626E-315
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:191>
-4.112774559382033E-309
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:190>
-2.3626751934034125E-303
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.ConjugatedTopologicalDistance>
-joelib2.feature.types.ConjugatedTopologicalDistance
-2.128402777777778
-
-> <joelib2.feature.types.TopologicalRadius>
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:189>
-1.1978055701157433E-297
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:188>
-5.358976158713128E-292
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:187>
-2.1158774558891902E-286
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:186>
-7.372459363345157E-281
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:185>
-2.2669787714467022E-275
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:184>
-6.15170794480924E-270
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:183>
-1.4731845459607806E-264
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:182>
-3.113377550422987E-259
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:181>
-5.80656931147201E-254
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:180>
-9.556978943757387E-249
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:179>
-1.3881450015529047E-243
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:178>
-1.779353462755464E-238
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:177>
-2.01281014086014E-233
-
-> <joelib2.feature.types.atomlabel.AtomIsOxygen>
-atom label
-versionID 788281253
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-1
-0
-1
-0
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:176>
-2.009354600524081E-228
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:175>
-1.7702049428223814E-223
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:174>
-1.3762701873670635E-218
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:173>
-9.442718551730538E-214
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:172>
-5.717465835204115E-209
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:171>
-3.055085019819627E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:170>
-1.440642468126612E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:169>
-5.995181217021786E-195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:168>
-2.2017175638197284E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:167>
-7.1356590133674355E-186
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:166>
-2.0408907621795115E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:165>
-5.151321090568694E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:164>
-1.1474418138306085E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:163>
-2.2555679376726276E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:162>
-3.912860302979524E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:161>
-5.990264004625917E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:160>
-8.093022971286466E-156
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:159>
-9.649143669132408E-152
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:158>
-1.015266280095305E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:157>
-9.427235179513212E-144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:156>
-7.725060875542205E-140
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:155>
-5.586408234759475E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:154>
-3.565140236647749E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:153>
-2.0078615167716983E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:152>
-9.979392036022533E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:151>
-4.3771114204228785E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:150>
-1.6942765868512886E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:149>
-5.7875426796923856E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:148>
-1.744686070862644E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:147>
-4.641448869802905E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:146>
-1.0896901801674268E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:145>
-2.2576971960093736E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:144>
-4.1280175950119465E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:143>
-6.660864141175841E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:142>
-9.484900979123394E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:141>
-1.1919230451743088E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:140>
-1.3218337058359942E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:99>
-5.764564892986419
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:98>
-7.135211662613481
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:139>
-1.2936554331663336E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:97>
-9.513475416928424
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:138>
-1.1173097833435115E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:96>
-1.2246107271236768E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:137>
-8.516120070372237E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:95>
-1.4406040050014973E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:136>
-5.728265517426975E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:94>
-1.5216507654932801E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:135>
-3.40030359222326E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:93>
-1.451486230996853E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:134>
-1.781252299668239E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:92>
-1.299143164913985E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:133>
-8.234673258902817E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:91>
-1.2069625123714388E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:132>
-3.3595452496029094E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:90>
-1.348895876323606E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:131>
-1.209561091187106E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:130>
-3.8431586331850217E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:89>
-1.8732164309560556E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:88>
-2.8415217263973034E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:129>
-1.0776109703385759E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:87>
-4.1805189256516336E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:128>
-2.666544813313346E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:86>
-5.674980064050468E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:127>
-5.823029087218346E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:85>
-7.023537710003895E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:126>
-1.1221792200937162E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:84>
-7.94011146350745E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:125>
-1.908484669353226E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:83>
-8.245829405533198E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:124>
-2.864364743860318E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:82>
-7.905233821374777E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:123>
-3.7938587242268817E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:81>
-7.009147340629593E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:122>
-4.434525754437813E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:80>
-5.738158999006324E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:121>
-4.5743185117246234E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:120>
-4.164077618397891E-35
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomENPauling>
-joelib2.feature.types.atomlabel.AtomENPauling
-2.065902777777778
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:79>
-4.326858169231259E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:78>
-3.0249506080675246E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:119>
-3.3452180265382396E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:77>
-2.0555520334734044E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:118>
-2.371609833610145E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:76>
-1.5869059688166816E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:117>
-1.4837996513100252E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:75>
-1.7237772734920867E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:116>
-8.192576496905527E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:74>
-2.4949992341090546E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:115>
-3.991893806503607E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:73>
-3.810966640993561E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:114>
-1.7165272865155625E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:72>
-5.411358204225591E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:113>
-6.513819770481101E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:71>
-6.875316084980618E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:112>
-2.1813940079217236E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:70>
-7.752002722301694E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:111>
-6.446825762698342E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:110>
-1.6814010880034524E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:69>
-7.774438396605206E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:68>
-7.024544609568373E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:109>
-3.869995844138483E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:67>
-5.924166637781017E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:108>
-7.860746273486683E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:66>
-5.041006713408644E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:107>
-1.4090670539613258E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:65>
-4.817763006563419E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:106>
-2.229024857147293E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:64>
-5.365101711547939E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:105>
-3.1118217660104565E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:63>
-6.410821025155465E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:104>
-3.833830367103424E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:62>
-7.425468195788342E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:103>
-4.1684275992310025E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:61>
-7.872274460224232E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:102>
-3.999789765765496E-9
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsPositive>
-joelib2.feature.types.atomlabel.AtomIsPositive
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:60>
-7.461462381847846E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:101>
-3.3871489548481474E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:9>
-1.6482954384749633E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsUnsaturated:100>
-2.5314769790496325E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:8>
-3.6684437977892344E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:7>
-7.205130931146998E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:6>
-1.2488638043881773E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:5>
-1.9102995545463464E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:4>
-2.57870144913905E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:3>
-3.071947918382453E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:2>
-3.229533744443143E-8
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide>
-joelib2.feature.types.atomlabel.AtomIsAromaticNOxide
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:1>
-2.996256569141998E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:0>
-2.4531910179400535E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:59>
-6.269010422546636E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:58>
-4.655416181374206E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:57>
-3.0531778288940902E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:56>
-1.770292919567921E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:55>
-9.165962515285985
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:54>
-4.536798815420858
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:53>
-2.9717107443369057
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:52>
-4.009242451844821
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:51>
-7.8968948661493705
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:50>
-1.5346931575174212E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:49>
-2.6810596831200897E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:48>
-4.1594379074804806E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:47>
-5.747185860320363E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:46>
-7.145263669672643E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:45>
-8.164393445025972E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:44>
-8.898806262679352E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:43>
-9.717357384228289E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:42>
-1.1007348798416132E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:41>
-1.281594924014066E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:40>
-1.4669464967675583E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative>
-joelib2.feature.types.atomlabel.AtomIsElectronegative
-13
-1.0576947141836663
-1.0521713524150003
-1.007176296389558
-9.991618216264953E-1
-3.0736891510075914E-1
-3.05329880123951E-1
-1.75969577694941E-1
-1.6187411549721797E-1
-1.5278662228693965E-1
-1.4532959071622797E-1
-1.354360692739616E-1
-8.395808395748199E-2
-4.113467055299613E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:39>
-1.5760025555911716E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:38>
-1.5410417711626567E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:37>
-1.3491122221916473E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:36>
-1.0491233042400351E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:35>
-7.220715310749776E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:34>
-4.391535087936467E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:33>
-2.3589643854610063E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:32>
-1.1211970030265201E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:31>
-4.808465919862416
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:30>
-2.1851087026958878
-
-> <joelib2.feature.types.KierShape3>
-3.3240997229916895
-
-> <joelib2.feature.types.KierShape2>
-5.024221453287197
-
-> <joelib2.feature.types.KierShape1>
-1.1076923076923077E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:29>
-1.9707042027402928
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:28>
-3.979492482003728
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:27>
-9.176018272451486
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:26>
-1.9298934280180717E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:25>
-3.5948553827747794E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:24>
-5.91164205376479E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:23>
-8.579571089816905E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:22>
-1.098849154107523E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:21>
-1.242006787662782E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:20>
-1.2388624052755307E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPositive:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:19>
-1.090524365673E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:18>
-8.47151074251777E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:17>
-5.807638170254032E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:16>
-3.513592801261235E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:15>
-1.8759294395196353E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:14>
-8.838829610639257
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:13>
-3.675244340751497
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:12>
-1.3486239430743376
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:11>
-4.367256567631751E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:10>
-1.2480722874601054E-1
-
-> <joelib2.feature.types.DistanceDistanceMatrix>
-13 13
-0.0
-1.2260458539108152
-1.0617504119873047
-8.173351915327446E-1
-1.0617602507711716
-1.2259998321533203
-1.0812495072619444
-9.195126208067552E-1
-8.841034227587471E-1
-7.078463552344968E-1
-9.363978597827215E-1
-1.0617749691009521
-9.195126804105795E-1
-1.2260458539108152
-0.0
-1.2259599596069377
-1.0617355584185804
-8.173333009084066E-1
-1.061760354008158
-1.0617499351501465
-1.0812315623157516
-1.0617694652640752
-8.840983206197472E-1
-1.0688250121155431
-1.0812495072619444
-8.173349559668276E-1
-1.0617504119873047
-1.2259599596069377
-0.0
-1.2259998321533203
-1.061735455179183
-8.173351915327446E-1
-1.2260450279944963
-1.0617600123437463
-1.0812674400096678
-9.195249080657959E-1
-1.061781811400439
-1.0617995262145996
-1.0617602188177688
-8.173351915327446E-1
-1.0617355584185804
-1.2259998321533203
-0.0
-1.225959840393742
-1.0617504119873047
-1.061760115580756
-1.2260449087895724
-1.061803372182178
-8.173666000366211E-1
-1.0812783774144907
-8.173635478318325E-1
-1.0812360504955147
-1.0617602507711716
-8.173333009084066E-1
-1.061735455179183
-1.225959840393742
-0.0
-1.2260457347059714
-1.0812315623157516
-1.0617499351501465
-8.173516060075707E-1
-5.308894080102275E-1
-9.195251378642243E-1
-9.195126208067552E-1
-1.061747836786676
-1.2259998321533203
-1.061760354008158
-8.173351915327446E-1
-1.0617504119873047
-1.2260457347059714
-0.0
-9.195126506086659E-1
-1.0812494922432505
-9.195251378642243E-1
-6.487541654315501E-1
-9.808292571053961E-1
-8.841025494497619E-1
-8.840896025615959E-1
-1.0812495072619444
-1.0617499351501465
-1.2260450279944963
-1.061760115580756
-1.0812315623157516
-9.195126506086659E-1
-0.0
-8.173333009084066E-1
-9.195249676704407E-1
-8.84103039270356E-1
-8.841030850845142E-1
-1.2260458539108152
-1.2260000705718994
-9.195126208067552E-1
-1.0812315623157516
-1.0617600123437463
-1.2260449087895724
-1.0617499351501465
-1.0812494922432505
-8.173333009084066E-1
-0.0
-1.226099967956543
-1.061803372182178
-1.0618036105998667
-5.308801253855858E-1
-9.194999933242798E-1
-8.841034227587471E-1
-1.0617694652640752
-1.0812674400096678
-1.061803372182178
-8.173516060075707E-1
-9.195251378642243E-1
-9.195249676704407E-1
-1.226099967956543
-0.0
-1.2260449087895724
-1.2260457347059714
-6.487605264393764E-1
-9.808199882507325E-1
-7.078463552344968E-1
-8.840983206197472E-1
-9.195249080657959E-1
-8.173666000366211E-1
-5.308894080102275E-1
-6.487541654315501E-1
-8.84103039270356E-1
-1.061803372182178
-1.2260449087895724
-0.0
-1.0617995262145996
-7.07854540933626E-1
-9.363909448428563E-1
-9.363978597827215E-1
-1.0688250121155431
-1.061781811400439
-1.0812783774144907
-9.195251378642243E-1
-9.808292571053961E-1
-8.841030850845142E-1
-1.0618036105998667
-1.2260457347059714
-1.0617995262145996
-0.0
-6.130166053771973E-1
-9.363909748816787E-1
-1.0617749691009521
-1.0812495072619444
-1.0617995262145996
-8.173635478318325E-1
-9.195126208067552E-1
-8.841025494497619E-1
-1.2260458539108152
-5.308801253855858E-1
-6.487605264393764E-1
-7.07854540933626E-1
-6.130166053771973E-1
-0.0
-1.0617604572451476
-9.195126804105795E-1
-8.173349559668276E-1
-1.0617602188177688
-1.0812360504955147
-1.061747836786676
-8.840896025615959E-1
-1.2260000705718994
-9.194999933242798E-1
-9.808199882507325E-1
-9.363909448428563E-1
-9.363909748816787E-1
-1.0617604572451476
-0.0
-
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.GraphPotentials>
-joelib2.feature.types.GraphPotentials
-7
-3.9089422305199435E1
-4.345287602008273E1
-5.445433250331274E1
-5.085369030842089E1
-3.949524277070988E1
-2.5112381895792957E1
-9.88047971836837
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:9>
-2.3645639307260375
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:8>
-2.4588653294470038
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:7>
-2.5839580839574814
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:6>
-2.6453295907162286
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:5>
-2.6618741154972185
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:4>
-2.805329880123952
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:3>
-3.499161821626497
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:2>
-3.507176296389558
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:1>
-3.5521713524150003
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:0>
-3.5576947141836666
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:0>
-0.0
-
-> <joelib2.algo.BFS>
-0
-13
-0
-1
-2
-3
-2
-1
-3
-4
-5
-6
-6
-4
-4
-13
--1
-1
-2
-3
-6
-1
-3
-4
-8
-9
-9
-7
-7
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge:6>
-2.7884353579351684E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge:5>
--7.293561494188716E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge:4>
-8.728190215029864E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge:3>
--3.8136084184826335E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge:2>
-5.87213298181563E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge:1>
--6.136612034785573E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge:0>
-1.9710046785352529
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:190>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral>
-joelib2.feature.types.atomlabel.AtomIsChiral
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.ElectrotopologicalState>
-joelib2.feature.types.ElectrotopologicalState
-1.635347222222222
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:180>
-0.0
-
-> <joelib2.feature.types.MolarRefractivity>
-4.2768E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:179>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:6>
-6.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:178>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:5>
-1.2E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:177>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:4>
-6.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:176>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:3>
-2.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:175>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:2>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:174>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:1>
-6.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:173>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:0>
-2.6E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:160>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomInDonor>
-atom label
-versionID -2136294733
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling:6>
-1.14E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling:5>
-1.725E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling:4>
-2.465E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling:3>
-2.4E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling:2>
-2.665E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling:1>
-1.875E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:159>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling:0>
-2.105E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:130>
-0.0
-
-> <joelib2.feature.types.count.NumberOfHal>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:101>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount>
-joelib2.feature.types.atomlabel.AtomInRingsCount
-13
-1.3060391062202523
-1.1522952847024863
-1.1494871426042759
-8.56111800745939E-1
-8.519533004122977E-1
-7.056957428016035E-1
-2.574068954932454E-1
-2.5709739111883334E-1
-2.407478197607539E-1
-2.3004151196437547E-1
-9.53996150605844E-3
-9.99999999999946E-4
-6.456125588312695E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:100>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInTerminalCarbon>
-joelib2.feature.types.atomlabel.AtomInTerminalCarbon
-13
-1.0127090286001101
-3.278334747988907E-1
-3.2037703767929104E-1
-2.4715388248219264E-1
-2.4409764865007433E-1
-2.3789753023415972E-1
-2.2686057737217094E-1
-1.6214351894732285E-1
-1.5949631496955738E-1
-1.400773711104758E-1
-1.3838974243570104E-1
-1.0000000000000466E-3
-7.374463730630631E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral>
-joelib2.feature.types.atomlabel.AtomIsChiral
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHeavyValence>
-joelib2.feature.types.atomlabel.AtomHeavyValence
-13
-3.204745033197864
-3.0390826676131795
-3.0256828540424574
-2.8511225469931523
-2.2370471289433125
-2.0721517476876
-1.9803831711376056
-1.893481252102945
-1.751934258516733
-9.99401155755095E-1
-9.990000000000003E-1
-9.744704230559359E-1
-9.714977609541137E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation>
-joelib2.feature.types.atomlabel.AtomHybridisation
-7
-1.14E2
-1.08E2
-1.44E2
-1.32E2
-1.28E2
-1.0E2
-6.0E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:180>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:130>
-0.0
-
-> <joelib2.feature.types.CharacteristicPolynomial>
-atom label
-?
-64-bit floating point IEEE 754
-double
-101
--4.5686798095703125E3
--2.456614271757698E3
--1.1442952810266993E3
--3.739550014578875E2
-4.054696752077871E1
-2.309166847318353E2
-2.8807031625235675E2
-2.728533920730463E2
-2.2436659993578098E2
-1.663491466890963E2
-1.1200000000000216E2
-6.755561834785743E1
-3.4889185223767015E1
-1.3350050843474406E1
-1.0222808850427327
--4.452793940900989
--5.373995215303864
--3.70596621028173
--9.617010589687993E-1
-1.8126300320202802
-3.9913330078127274
-5.290928324685822
-5.680672106905831
-5.29556241421659
-4.360156412584672
-3.12749855220315
-1.8345485795328074
-6.734932954232491E-1
--2.2295438596309225E-1
--7.848789365006184E-1
--1.0
--9.028816018866905E-1
--5.611154626629116E-1
--6.068662387616186E-2
-5.077401075711911E-1
-1.0603680163621831
-1.5288839485492964
-1.8658086172597645
-2.046618891878399
-2.068973297642496
-1.9495849609375013
-1.719418438958724
-1.4179429646336028
-1.087162752218426
-7.660758066777029E-1
-4.860985130071665E-1
-2.6784743342080186E-1
-1.1950574118029998E-1
-3.6832739129900566E-2
-4.713224880922985E-3
-5.1445749326913995E-45
--4.713224880922696E-3
--3.6832739129899456E-2
--1.1950574118029764E-1
--2.678474334207982E-1
--4.860985130071615E-1
--7.660758066776968E-1
--1.0871627522184193
--1.4179429646335966
--1.7194184389587193
--1.9495849609374978
--2.068973297642496
--2.046618891878401
--1.865808617259768
--1.5288839485493
--1.0603680163621956
--5.077401075712018E-1
-6.06866238761441E-2
-5.611154626628903E-1
-9.028816018866905E-1
-1.0
-7.84878936500597E-1
-2.2295438596309936E-1
--6.734932954232349E-1
--1.8345485795327932
--3.1274985522031784
--4.3601564125846295
--5.2955624142164766
--5.680672106905348
--5.290928324686007
--3.9913330078123295
--1.8126300320211044
-9.617010589702488E-1
-3.705966210281389
-5.373995215303751
-4.452793940900477
--1.022280885045518
--1.335005084347398E1
--3.488918522376383E1
--6.75556183478551E1
--1.1200000000000341E2
--1.6634914668909386E2
--2.2436659993577763E2
--2.7285339207304105E2
--2.8807031625237056E2
--2.3091668473183262E2
--4.0546967520756084E1
-3.739550014578647E2
-1.1442952810266092E3
-2.456614271757599E3
-4.568679809570224E3
-
-> <joelib2.feature.types.atomlabel.AtomHybridisation>
-atom label
-versionID -1572325196
-32-bit integer
-int
-13
-2
-2
-2
-2
-2
-2
-2
-2
-2
-2
-3
-2
-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:120>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState>
-joelib2.feature.types.ElectrogeometricalState
-7
-1.456382247571605E2
-6.668880074130371E1
-1.0401941138737422E2
-9.159789512928506E1
-1.1961042181528468E2
-1.1293060868451899E2
-1.1702819430809765E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:99>
-1.4039240484453177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:98>
-1.6847307730785854
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:97>
-2.2066909632528944
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:96>
-2.819424900150177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:95>
-3.306561885059039
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:94>
-3.4844473254053736
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:93>
-3.3072909021611574
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:92>
-2.918509281343399
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:91>
-2.619921227496263
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:90>
-2.777946307775445
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:89>
-3.70538693453226
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:88>
-5.547198562359899
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:87>
-8.196103046834843
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:86>
-1.1278780536472631E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:85>
-1.4243371444678216E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:84>
-1.6519881244395076E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:12>
-4.113467055299613E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:83>
-1.7671963702866407E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:11>
-8.395808395748199E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:82>
-1.7481058556283195E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:10>
-1.354360692739616E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:81>
-1.5974333307787784E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:80>
-1.3429667326356169E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:79>
-1.0345440228361529E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:78>
-7.341425530664418
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:77>
-5.013053937566666
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:76>
-3.817305944544093
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:75>
-4.030752368008453
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:74>
-5.725620073933517
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:73>
-8.688718971676424
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:72>
-1.23156926890424E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:71>
-1.5640182953961826E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:70>
-1.763137398061563E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:165>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValenceSum>
-joelib2.feature.types.atomlabel.AtomValenceSum
-13
-4.311203554281301
-4.170482016225992
-4.149255516554644
-4.123362400512138
-4.018977202134499
-3.903188215597471
-3.851261761756895
-3.833315839368168
-3.6965536810723565
-1.9952408652631475
-1.9784510594446554
-1.9727872940564875
-9.959205937322574E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:69>
-1.7678709122698635E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:68>
-1.5965425603351417E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:67>
-1.3447038448270249E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:9>
-9.41604777543997E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:66>
-1.1410241415831345E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:8>
-2.0956421197577462E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:65>
-1.0858972072364336E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:7>
-4.116032325432463E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:64>
-1.2046936296909903E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:6>
-7.134337132525408E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:63>
-1.4364461683484658E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:5>
-1.0912937606662866E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:62>
-1.6622872082169987E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:4>
-1.4731362256193854E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:61>
-1.7616868811113925E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:3>
-1.754920064355868E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:60>
-1.6695085948140175E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:2>
-1.8449515360590896E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:1>
-1.7116926208907236E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrotopologicalState:0>
-1.401457033160701E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:154>
-1.63E-322
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:153>
-1.2922647E-316
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:152>
-8.8106530171326E-311
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:151>
-5.301245467446092E-305
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:150>
-2.8148867058698325E-299
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:59>
-1.4025914803045419E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:58>
-1.0415190096073252E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:57>
-6.830112236751552
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:56>
-3.959082650443395
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:55>
-2.046106218355197
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:54>
-1.0008207538703835
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:53>
-6.24375263792217E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:52>
-7.942650440465523E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:51>
-1.536435782832492
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:149>
-1.3190374177890227E-293
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:50>
-2.977627615304686
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:148>
-5.454645124638615E-288
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:147>
-1.9906232678640737E-282
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:146>
-6.410986185520672E-277
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:145>
-1.8221066611243102E-271
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:144>
-4.570207727459131E-266
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:143>
-1.0116057159085606E-260
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:142>
-1.9760585054395855E-255
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:141>
-3.406446029401075E-250
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:140>
-5.182226802345229E-245
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:49>
-5.201672821236234
-
-> <joelib2.feature.types.atomlabel.AtomIsHydrogen>
-atom label
-versionID 186606949
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:48>
-8.0768867274477
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:47>
-1.1183130196452096E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:46>
-1.39664826348045E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:45>
-1.6105385701726853E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:44>
-1.7843871586557395E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:43>
-1.9951438851837334E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:42>
-2.3182752016383244E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:41>
-2.753839543516027E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:139>
-6.957360538153589E-240
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:40>
-3.1909130911414497E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:138>
-8.243009355681419E-235
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:137>
-8.618670265904414E-230
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:136>
-7.952577836653644E-225
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:135>
-6.475730717510313E-220
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:134>
-4.653533271706114E-215
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:133>
-2.9511416502918853E-210
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:132>
-1.6516213086571722E-205
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:131>
-8.157255943607827E-201
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:130>
-3.5554198312620615E-196
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:39>
-3.449905667917836E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:38>
-3.3834662832527805E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:37>
-2.9660291376349058E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:36>
-2.3078174970322035E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:35>
-1.588740374941191E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:34>
-9.663133756324344
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:33>
-5.19038880678266
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:32>
-2.4655340817195595
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:31>
-1.0520172732011177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:129>
-1.3675741455153104E-191
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:30>
-4.5993302514116563E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:128>
-4.642202303268691E-187
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:127>
-1.3906262835459549E-182
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:126>
-3.6762919570427296E-178
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:125>
-8.576749866659079E-174
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:124>
-1.7658291613259644E-169
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:123>
-3.208394879188253E-165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:122>
-5.1444640207288586E-161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:121>
-7.279568611184132E-157
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:120>
-9.09042824249578E-153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:29>
-3.69570805439353E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:28>
-7.019654731211373E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:27>
-1.6034654179919867
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:26>
-3.368778301173631
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:25>
-6.274195097195881
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:24>
-1.03172812575627E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:23>
-1.4972965761765272E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:22>
-1.91763493304855E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:21>
-2.1673920499978973E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:119>
-1.0017889384785954E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:20>
-2.1618334861305346E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:118>
-9.742744440488277E-145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:117>
-8.36179622015025E-141
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:116>
-6.333314252838369E-137
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:115>
-4.233267242748408E-133
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:114>
-2.4970861390307814E-129
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:113>
-1.2998838609450135E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:112>
-5.971573322618122E-122
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:111>
-2.420951987144833E-118
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:110>
-8.661573071782103E-115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:19>
-1.9029185501360594E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:18>
-1.4781937233361171E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:17>
-1.0133412030947872E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:16>
-6.130462543032424
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:15>
-3.2729847252768987
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:14>
-1.5420835608405952
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:13>
-6.411874748366179E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:12>
-2.3527476401293726E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:11>
-7.618664629854961E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:109>
-2.7347684467213642E-111
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomElectronAffinity:10>
-2.177186136954165E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPositive:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:108>
-7.620045017942263E-108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:107>
-1.8737329909458346E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:106>
-4.0660345041307065E-101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:105>
-7.786595343258265E-98
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:104>
-1.3159437975974373E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:103>
-1.962638288107861E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:102>
-2.583190187795119E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:101>
-3.0004451186538106E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:100>
-3.075588174267089E-82
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:9>
-5.4179674036610365E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:8>
-6.985415124538783E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:7>
-8.36211681018044E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:6>
-8.526800891569988E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:5>
-9.15468897588857E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:4>
-1.039827090470479
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:3>
-1.1356219976537973
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:2>
-1.1508818764105435
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:1>
-1.174064363933003
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon:0>
-1.3126365209003081
-
-> <joelib2.feature.types.MolecularWeight>
-1.7209499549865723E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:12>
-8.834114011600895E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:11>
-1.0257387424382256
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:10>
-1.1687035520306854
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:9>
-1.8378564810526774
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:8>
-1.8599226288895245
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:7>
-1.999
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:6>
-1.9992625536269373
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:5>
-2.138389742435702
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:4>
-2.1594963149695574
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:3>
-2.2268605773721712
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:2>
-2.2440976486500746
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:1>
-2.3278334747988914
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:0>
-3.012709028600109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:99>
-2.782171304978676E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:98>
-2.2210213918521378E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:97>
-1.5647134140902548E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:96>
-9.728145549386918E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:95>
-5.33750756478184E-68
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:94>
-2.5844024086997273E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:93>
-1.104320058205512E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:92>
-4.16430925027144E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:91>
-1.3858115498426348E-57
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomFreeElectronsCount>
-joelib2.feature.types.atomlabel.AtomFreeElectronsCount
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:90>
-4.069851558372476E-55
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated:5>
-2.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated:4>
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated:3>
-1.0E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated:2>
-1.4E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated:1>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsUnsaturated:0>
-1.4E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:89>
-1.0547903594302858E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:88>
-2.4124977892977256E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:87>
-4.869460935266719E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:86>
-8.673772717020935E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:85>
-1.363478768090071E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:84>
-1.8914806855780268E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:83>
-2.3156271459568563E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:195>
-1.909092315055977E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:82>
-2.501776697932903E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:194>
-9.051435435246838E-200
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:81>
-2.385292506566211E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:193>
-3.78722559918526E-195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:80>
-2.0070025965807868E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:192>
-1.3984214734622612E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:191>
-4.556886188693805E-186
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:190>
-1.310422886584193E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:79>
-1.4902784267828983E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:78>
-9.765625930790149E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:77>
-5.647366127355401E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:189>
-3.3255841892407257E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:76>
-2.882073115572236E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:188>
-7.447964771740872E-173
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:75>
-1.2980075951719298E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:187>
-1.4720429125885925E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:74>
-5.1589659672362864E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:186>
-2.5675358554290595E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:73>
-1.8095112266387012E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:185>
-3.952080239583004E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:72>
-5.601096959268742E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:184>
-5.368440939882099E-156
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:71>
-1.5300234576408829E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:183>
-6.435522240306975E-152
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:70>
-3.688385259056766E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:182>
-6.808204638551723E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:181>
-6.356156715897808E-144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:180>
-5.236845745524715E-140
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:9>
-1.4532959071622797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:8>
-1.5278662228693965E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:7>
-1.6187411549721797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:6>
-1.75969577694941E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:5>
-3.05329880123951E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:4>
-3.0736891510075914E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:69>
-7.84671097013419E-16
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:3>
-9.991618216264953E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:68>
-1.4731678215793208E-14
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:2>
-1.007176296389558
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:67>
-2.440787565555407E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:179>
-3.807659955357681E-136
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:1>
-1.0521713524150003
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:66>
-3.5687894856053786E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:178>
-2.443203946756151E-132
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor:0>
-1.0576947141836663
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:65>
-4.604951605448399E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:177>
-1.3834850666115155E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:64>
-5.243755131145667E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:176>
-6.913570883061725E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:63>
-5.2695427582193124E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:175>
-3.048902622643424E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:62>
-4.673224756111017E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:174>
-1.1865823323236115E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:61>
-3.657409861689708E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:173>
-4.075354487793149E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:60>
-2.526061204444923E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:172>
-1.235225061068325E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:171>
-3.3039996097191234E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:9>
-1.499395720713851E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:170>
-7.799146353989082E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:8>
-3.3372354484999375E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:7>
-6.554968698854356E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:6>
-1.1362334995803113E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:5>
-1.7381119672428103E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:4>
-2.3463948849678491E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:3>
-2.7953593783254658E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:2>
-2.938917462952756E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:1>
-2.7267813955728867E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRingsCount:0>
-2.232679825334586E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:59>
-1.5396694360757778E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:58>
-8.281799954953599E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:57>
-3.931299836908304E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:169>
-1.624678160827972E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:56>
-1.646884162289492E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:168>
-2.986763290920746E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:55>
-6.088471410879278E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:167>
-4.8455988436301E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:54>
-1.986453354856315E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:166>
-6.937568732538409E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:53>
-5.7198974243174425E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:165>
-8.765573393660982E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:52>
-1.4536896801865512E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:164>
-9.773869853396509E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:51>
-3.2614116148627537E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:163>
-9.617583440804577E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:50>
-6.461960733596551E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:162>
-8.351770730527532E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:161>
-6.4003592928123E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:160>
-4.3285589328990276E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:49>
-1.1317290564110563
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:48>
-1.755611669410733
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:47>
-2.4232451494542895
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:159>
-2.583422899943317E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:46>
-3.0055179043360716
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:158>
-1.3606952378335664E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:45>
-3.417254386333094
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:157>
-6.324692487066695E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:44>
-3.691167519400617
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:156>
-2.594365461371987E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:43>
-3.9767974028606394
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:155>
-9.391524226895621E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:42>
-4.437344224662844
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:154>
-3.0002276013438E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:41>
-5.103266360126112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:153>
-8.458347252209719E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:40>
-5.79652698512311
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:152>
-2.104408316130391E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:151>
-4.62048641423406E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:150>
-8.95279366916575E-48
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen>
-joelib2.feature.types.atomlabel.AtomIsAmideNitrogen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:39>
-6.202366911292462
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:38>
-6.053212769405957
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:37>
-5.294832574561337
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:149>
-1.530885266698377E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:36>
-4.116028054523488
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:148>
-2.3101485160534084E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:35>
-2.8325455150458327
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:147>
-3.076453450757947E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:34>
-1.7226757240097623
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:146>
-3.615546782110233E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:33>
-9.254257213412206E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:145>
-3.749823376367707E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:32>
-4.4011254955932505E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:144>
-3.4321070765734783E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:31>
-1.8974118106581525E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:143>
-2.7721966544520234E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:30>
-8.956426593276656E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:142>
-1.9760613834552337E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:141>
-1.2430540619619082E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:140>
-6.900694364503849E-28
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:9>
-1.4532959071622797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:8>
-1.5278662228693965E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:7>
-1.6187411549721797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:6>
-1.75969577694941E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:5>
-3.05329880123951E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:4>
-3.0736891510075914E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:3>
-9.991618216264953E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:2>
-1.007176296389558
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:1>
-1.0521713524150003
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsElectronegative:0>
-1.0576947141836663
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:29>
-8.910783490455598E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:28>
-1.8810203283683086E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:27>
-4.365237269205896E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:139>
-3.3807165377541414E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:26>
-9.187673493797436E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:138>
-1.4616315646645201E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:25>
-1.7115883903206668
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:137>
-5.576738214907578E-23
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:9>
-1.0305290180116293
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:24>
-2.8147682513746073
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:136>
-1.877741448676435E-21
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:8>
-1.1847051720638841
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:23>
-4.085202718559921
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:135>
-5.579618650815373E-20
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:7>
-1.7904157103646097
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:22>
-5.2323803714316055
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:134>
-1.4631418465416097E-18
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:6>
-1.960227552593857
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:21>
-5.914232032454793
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:133>
-3.385957756294327E-17
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:5>
-2.0329436013672812
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:20>
-5.899437722811377
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:132>
-6.914962499285065E-16
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:4>
-2.051893366613891
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:131>
-1.246267623445846E-14
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:3>
-2.1381203505940376
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:130>
-1.982193218403374E-13
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:2>
-2.2775452522835815
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:1>
-4.630302660459171
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState:0>
-4.7309635259817755
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:19>
-5.193212305899856
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:18>
-4.034360727125659
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsCarbon>
-joelib2.feature.types.atomlabel.AtomIsCarbon
-9.200694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:17>
-2.7658369265526335
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:129>
-2.7822352519685927E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:16>
-1.6733685667627998
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:128>
-3.446314456186832E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:15>
-8.934491418986071E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:127>
-3.7672907939261403E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:14>
-4.2097980097263354E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:126>
-3.63426487452562E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:13>
-1.7505151508120373E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:125>
-3.0939778390000266E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:12>
-6.423676811610583E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:124>
-2.3245078144406985E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:11>
-2.0802459458117158E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:123>
-1.5411964930169142E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInRing:10>
-5.945096098719593E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:122>
-9.017750255691471E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:121>
-4.6564139813596244E-5
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:12>
-2.1626106445038467
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:120>
-2.1218669848380747E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:11>
-2.2939617614978483
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:10>
-2.317174304263802
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:119>
-8.532924757741887E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:118>
-3.028244007605799E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:117>
-9.48411926428839E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:116>
-2.621297640519993E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:115>
-6.393649966993381E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:114>
-1.3762412339590888E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:113>
-2.614288213772827E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:112>
-4.382536622178739E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:111>
-6.483519668291223E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:110>
-8.464655763941322E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:109>
-9.752612290047724E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:108>
-9.916212100473402E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:107>
-8.897824699011847E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:106>
-7.045877248901161E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:105>
-4.9237896384819113E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:104>
-3.0365266506825245E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:103>
-1.6526005538958344E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:102>
-7.937283282179684E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:101>
-3.364256166262477E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHeteroatom:100>
-1.258402081107439E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity:6>
-2.2799879496688845E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity:5>
-3.859475385827636E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity:4>
-5.351351357263184E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity:3>
-5.504659203625488E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity:2>
-5.9394041799362185E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity:1>
-4.3975134196105955E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity:0>
-4.578920971778871E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsNegative:0>
-2.0
-
-> <SMARTS_c_[FX1][CX4]>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:99>
-4.153967806269854E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:98>
-1.210108379414788E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:97>
-3.1119288358518403E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:96>
-7.127978537693052E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:95>
-1.8457371869261722E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:94>
-2.605416393069938E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:93>
-1.1358540328280844E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:92>
-4.8006191928980167E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:91>
-1.796308494939022E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:90>
-5.9323006478676586E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:89>
-1.7289404895085386E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:88>
-4.446826427728974E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:87>
-1.0093307768478652E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:86>
-2.0217623330679518E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:85>
-3.573881204591476E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:84>
-5.575249352281781E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:83>
-7.675483527057391E-1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsElectronegative>
-joelib2.feature.types.atomlabel.AtomIsElectronegative
-7.117361111111112E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:82>
-9.325610810144359E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:81>
-1.0000740171655165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:80>
-9.470892899418087E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:79>
-7.937170404127832E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:78>
-5.937263333254466E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:77>
-4.0996519507792695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:76>
-2.920929984443239E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:75>
-2.67317608276294E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:74>
-3.408512130433963E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:73>
-4.9669947142172477E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:72>
-6.96036166493327E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:71>
-8.805204241043662E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:70>
-9.885350519992304E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:69>
-9.807253574607553E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:68>
-8.589308693966695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsClockwise:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:67>
-6.639211669690069E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:66>
-4.5289369869370877E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:65>
-2.726410367648814E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:64>
-1.4484377701812995E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:63>
-6.790812874389213E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:62>
-2.8096802789948253E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:61>
-1.025900495392376E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:60>
-3.305725343629662E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:59>
-9.400295158544641E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:58>
-2.3590092206749518E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:57>
-5.2244725833175075E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:56>
-1.0224152209279783E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:55>
-1.8762170965535177E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:54>
-1.1220988277082825E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:53>
-5.625347247076046E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:52>
-3.228556257116446E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:51>
-1.6453397055851468E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:50>
-7.400670632724596E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume>
-joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume
-7
-8.337890232615464E1
-8.518721472652548E1
-1.0873581545343984E2
-1.0313794021847835E2
-9.42214776503562E1
-7.042278959934113E1
-3.6238226253402225E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson>
-joelib2.feature.types.atomlabel.AtomENSanderson
-13
-3.518210502589887
-3.512663412911753
-3.4672641510272135
-3.459161991568537
-2.7752764115501978
-2.631822428033681
-2.6152987559653598
-2.553718755104296
-2.4285004460670554
-2.3343368449964785
-2.317174304263802
-2.2939617614978483
-2.1626106445038467
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:49>
-2.9376557348074804E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:48>
-1.0290676827078847E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:47>
-3.181267397422019E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:46>
-8.678998314639445E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:45>
-2.089547401462006E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:44>
-4.439642961829059E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:43>
-8.32447890988866E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:42>
-1.3774608479269945
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:41>
-2.0114751149546417
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:40>
-2.5921686788447715
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:39>
-2.947983494742576
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:38>
-2.9586938623172143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:37>
-2.6205244020734804
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsClockwise>
-joelib2.feature.types.atomlabel.AtomIsClockwise
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:36>
-2.0482812041717002
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:35>
-1.412876317498653
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:34>
-8.600662497133714E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:33>
-4.6203285576818265E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:32>
-2.1904180440962578E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:31>
-9.164195620373511E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:30>
-3.3835678372158125E-2
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsNegative>
-joelib2.feature.types.atomlabel.AtomIsNegative
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:29>
-1.1024746679043053E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:28>
-3.170118850928124E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:27>
-8.044437174570601E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:26>
-1.8014780635612255E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:25>
-3.5602089382521095E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:24>
-6.209193418600392E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:23>
-9.556702904028434E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:22>
-1.298058232038892E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:21>
-1.555942203124595E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:20>
-1.645909454271805E-9
-
-> <joelib2.feature.types.RotatableBonds>
-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:19>
-1.53649663431115E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:18>
-1.2658157085640694E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:17>
-9.202854224254402E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:16>
-5.904563517140822E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:15>
-3.3432299526432888E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:14>
-1.67054390266232E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:13>
-7.366526106531346E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:12>
-2.8666902229696003E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:11>
-9.844915488887919E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAcceptor:10>
-2.9837086529715335E-22
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState>
-joelib2.feature.types.IntrinsicState
-13
-3.034192596247671
-3.031418850331031
-2.2614191181227676
-2.1194970975299636
-2.0350069228459167
-2.0298502735858275
-1.992060195731528
-1.780585854229154
-1.753029982029388
-1.6644468388074876
-1.603072982873937
-1.4784152906337875
-1.3836706636982063
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:9>
-1.119998923388579E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:8>
-1.663483865908656E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:7>
-2.2436726131940736E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:6>
-2.3091680776111278E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:5>
-2.7285361377637594E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:4>
-2.8807055240945857E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:3>
-3.739550420051675E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:2>
-1.1442953000766634E3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:1>
-2.4566142782537686E3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:0>
-4.568679824913495E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen:6>
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen:4>
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen:2>
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsOxygen:0>
-8.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen>
-joelib2.feature.types.atomlabel.AtomIsAmideNitrogen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen>
-joelib2.feature.types.atomlabel.AtomIsOxygen
-13
-1.0576947141836663
-1.0521713524150003
-1.007176296389558
-9.991618216264953E-1
-3.0736891510075914E-1
-3.05329880123951E-1
-1.75969577694941E-1
-1.6187411549721797E-1
-1.5278662228693965E-1
-1.4532959071622797E-1
-1.354360692739616E-1
-8.395808395748199E-2
-4.113467055299613E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients>
-joelib2.feature.types.CharacteristicPolynomialCoefficients
-13
-1.2800035164615406E2
-1.1800026024608228E2
-6.1000562377041526E1
-3.800116077469841E1
-1.3003461657688725E1
-2.5808295072178794E-1
-2.565665471293403E-1
-1.1053282572499487E-1
-1.0945195351588105E-1
-3.497602898667905E-3
-1.0509138380170348E-3
-6.968383781530333E-4
-6.583683139961147E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:178>
-1.3401E-319
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:177>
-9.699665462E-314
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:176>
-6.195549190710142E-308
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:175>
-3.492336257883754E-302
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:174>
-1.7372626632814662E-296
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:173>
-7.626549773155922E-291
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:172>
-2.9546355682968034E-285
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:171>
-1.0101664118031261E-279
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsSulfur:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:170>
-3.047860715507083E-274
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence:6>
-1.6E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence:5>
-6.0E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence:4>
-1.06E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence:3>
-1.46E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence:2>
-1.56E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence:1>
-1.32E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHeavyValence:0>
-1.2E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:169>
-8.115410606073842E-269
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:168>
-1.9069489632734798E-263
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:167>
-3.9544021303937334E-258
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:166>
-7.236620242542637E-253
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:165>
-1.168702367146367E-247
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:164>
-1.6656557733073867E-242
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:163>
-2.0949794872942803E-237
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:162>
-2.3253454772914823E-232
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:161>
-2.2777622203839446E-227
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:160>
-1.968985306152044E-222
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:159>
-1.502068555876361E-217
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:158>
-1.0112306492038742E-212
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:157>
-6.007916432567156E-208
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:156>
-3.1500012930538544E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:155>
-1.4575074076364791E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:154>
-5.9514665785502E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:153>
-2.1446203233912253E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:152>
-6.820088733991319E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:151>
-1.9140039197122571E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:150>
-4.740332553748177E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:149>
-1.0360673491846618E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:148>
-1.9983904906760547E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:147>
-3.4016208997088E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:146>
-5.109808891271273E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:145>
-6.773865886095786E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:144>
-7.924679736799605E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:143>
-8.181633773683031E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:142>
-7.45438022905446E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:141>
-5.993717043425069E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:140>
-4.252987650123653E-135
-
-> <joelib2.feature.types.atomlabel.AtomValenceSum>
-atom label
-versionID -1023197246
-32-bit integer
-int
-13
-4
-4
-4
-4
-4
-4
-4
-2
-4
-2
-4
-1
-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:139>
-2.66320867273675E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:138>
-1.4717344674918445E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:137>
-7.177396116507408E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:136>
-3.0889975189122574E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:135>
-1.17322522868588E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:134>
-3.9324066058763575E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:133>
-1.163184564310583E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:132>
-3.036351414467009E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:131>
-6.994692493944343E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:130>
-1.4219961126161164E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:129>
-2.5511816447766145E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:128>
-4.039220332162525E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:127>
-5.643738669564758E-90
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:126>
-6.959041677744407E-87
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:125>
-7.572602648061725E-84
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:124>
-7.272003684276555E-81
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomMass>
-joelib2.feature.types.atomlabel.AtomMass
-7
-4.644497943936221E3
-4.2298656030065795E3
-5.926593739890293E3
-5.382849477106327E3
-5.445337018108417E3
-3.844408612652911E3
-2.465384052950212E3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:123>
-6.162773426690002E-78
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:122>
-4.609050876276384E-75
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:121>
-3.042005483565273E-72
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:120>
-1.771828458475314E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:119>
-9.107444701014153E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:118>
-4.131279735895542E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:117>
-1.653810909155109E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:116>
-5.84252112989605E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:115>
-1.821494737431704E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:114>
-5.011511597361543E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:113>
-1.2168099388390478E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:112>
-2.607293648941273E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:111>
-4.930265815528483E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:110>
-8.227424636694253E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:109>
-1.2116318485459824E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:108>
-1.5746739319111547E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:107>
-1.8060251140478677E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:106>
-1.8279744540054345E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:105>
-1.6327874322159074E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:104>
-1.2870705862952958E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:103>
-8.953405860917058E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:102>
-5.496514369455509E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:101>
-2.9778283035083495E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:100>
-1.4237217803600615E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:9>
-7.980204659668411E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:8>
-1.8835833342118002E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:7>
-3.9234565120845944E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:6>
-7.212171435141122E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:5>
-1.1699746014974385E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:4>
-1.6749429554979555E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:3>
-2.1161029932271595E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:2>
-2.3593196054516106E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:1>
-2.321399817383495E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsOxygen:0>
-2.0157019199902687E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:160>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsAxial>
-joelib2.feature.types.atomlabel.AtomIsAxial
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:90>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomHybridisation>
-joelib2.feature.types.atomlabel.AtomHybridisation
-1.6700694444444444
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:83>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomElectronAffinity>
-joelib2.feature.types.atomlabel.AtomElectronAffinity
-7
-4.578920971778871E1
-4.3975134196105955E1
-5.9394041799362185E1
-5.504659203625488E1
-5.351351357263184E1
-3.859475385827636E1
-2.2799879496688845E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:80>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsClockwise>
-atom label
-versionID -457981825
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:64>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-13
-6.256265605222116E-1
-5.453136076780826E-1
-4.6120053350444074E-1
-4.3854902099953935E-1
-3.739579650201986E-1
-3.149982946783811E-1
-2.6878990715692863E-1
-2.1601782762588875E-1
-2.0101417043593614E-1
-1.34482347280229E-1
-1.1982542323323006E-1
-8.939006245594815E-2
-8.834321895046664E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:40>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHalogen>
-joelib2.feature.types.atomlabel.AtomIsHalogen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:195>
-5.744583680643771E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:194>
-2.7235410069743714E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:193>
-1.1395213536143396E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:192>
-4.2075008071110783E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:191>
-1.3710053162609006E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:190>
-3.9424596805189264E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:195>
-3.6342129975001716E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:194>
-1.723023868340185E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:193>
-7.209172218980939E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:192>
-2.6619058939750483E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:191>
-8.673875531077096E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:190>
-2.4942895331003516E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:195>
-5.373089640104163E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:194>
-2.5473505837769963E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:193>
-1.0657774919083312E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:189>
-1.0004803723524618E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:192>
-3.935116185625068E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:188>
-2.2405935231936244E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:191>
-1.2822176946995482E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:99>
-1.8438596897840553
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:187>
-4.428236122719756E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:190>
-3.6870511545265122E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:98>
-1.8296602274260074
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:186>
-7.723455616348464E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:97>
-2.1085430373261667
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:185>
-1.18879160857481E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:96>
-2.5399024100934358
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:184>
-1.614778644801969E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:95>
-2.908167312417939
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:183>
-1.9356795174486146E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:94>
-3.020372393716087
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:182>
-2.0477036415557438E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:93>
-2.7946814839264977
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:181>
-1.9116744752660843E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:92>
-2.289311289675606
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:180>
-1.5749761119973592E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:91>
-1.6567398261653068
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:90>
-1.0584529005268093
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:189>
-6.329854587238231E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:188>
-1.4176002882425852E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:187>
-2.8017349191806477E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:186>
-4.8866753081843094E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:185>
-7.521649895160707E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:184>
-1.0217059827895398E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:183>
-1.224762692193536E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:182>
-1.2956602990164314E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:181>
-1.2096049206696784E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:180>
-9.96573027592006E-139
-
-> <joelib2.feature.types.CharacteristicPolynomialCoefficients>
-atom label
-?
-64-bit floating point IEEE 754
-double
-13
-0.0
-1.3E1
-0.0
--6.1E1
-0.0
-1.28E2
-0.0
--1.18E2
-0.0
-3.8E1
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:189>
-9.356420917718433E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:188>
-2.095335302988528E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:187>
-4.141050246051504E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:186>
-7.222385423921093E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:185>
-1.111639608541749E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:184>
-1.5099430073987104E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:183>
-1.809965466285981E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:179>
-1.1451099586232278E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:182>
-1.914666827996793E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:178>
-7.347398628323997E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:181>
-1.787431175444581E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:89>
-5.968338255547191E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:177>
-4.16038196339191E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:180>
-1.472579107665503E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:88>
-2.970062924066476E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:176>
-2.0789593505719782E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:87>
-1.3043580345275108E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:175>
-9.167944623678395E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:86>
-5.055267702384128E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:174>
-3.567887531072269E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:85>
-1.729133695519848E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:173>
-1.2253594970550045E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:84>
-5.225459895085609E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:172>
-3.7138903481587615E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:83>
-1.4277883447178527E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:171>
-9.933626438171394E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:82>
-5.164298777975566E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:170>
-2.34476736908933E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:81>
-9.111553879479878E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:80>
-3.3222239260671813E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:179>
-7.245826040161525E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:178>
-4.649217545618141E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:177>
-2.632600888932284E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:176>
-1.3155379158282779E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:175>
-5.801427993458542E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:174>
-2.2577696633448142E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:173>
-7.754209866944435E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:172>
-2.3502207653735976E-109
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom:6>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:171>
-6.286268951008571E-106
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:170>
-1.483851524242541E-102
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom:4>
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom:2>
-4.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:179>
-1.0706342479583337E-134
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHeteroatom:0>
-8.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:178>
-6.869368585569148E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:177>
-3.8896067804141885E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:176>
-1.9436039291621578E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:175>
-8.570832920051439E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:174>
-3.3354273119108913E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:173>
-1.1454948028216926E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:169>
-4.884328780384923E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:172>
-3.4717461014683064E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:168>
-8.978901541172287E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:171>
-9.285728485889478E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:79>
-1.1465187070626711E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:167>
-1.456648343610235E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:170>
-2.1917811924348184E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:78>
-3.5036735973821606E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:166>
-2.0854482633652596E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:77>
-9.450360223118744E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:165>
-2.6348585883881004E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:76>
-2.2495181216187565E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:164>
-2.9378417221152123E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:75>
-4.7254586713663826E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:163>
-2.8907641986043956E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:74>
-8.760151944912614E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:162>
-2.5102104399629364E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:73>
-1.4331528083469134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:161>
-1.9236266549622348E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:72>
-2.0691241458492797
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:160>
-1.3009021514052297E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:71>
-2.636293678640858
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:70>
-2.964245829747146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:169>
-3.091015102160255E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:168>
-5.682310970964748E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:167>
-9.218538168526619E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:166>
-1.319812719828691E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:165>
-1.6675380465433956E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:164>
-1.8593124787329152E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:163>
-1.8295412554202303E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:162>
-1.5887121637688405E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:161>
-1.2174788482770574E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:160>
-8.233619999631039E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:169>
-4.565534217253115E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:168>
-8.392651680628921E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:167>
-1.3615073396325129E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfur:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:166>
-1.9491890620571396E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:165>
-2.462641168161217E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:164>
-2.745753184108738E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:163>
-2.7016870891175118E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:159>
-7.763931022971388E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:162>
-2.345966411248237E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:158>
-4.089139207102848E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:161>
-1.7977186461959056E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:69>
-2.9413576599679474
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:157>
-1.9006200813164904E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:160>
-1.215723599276242E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:68>
-2.5756962482084345
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:156>
-7.796001650203643E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:67>
-1.9904654514318942
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:155>
-2.822030621913606E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:66>
-1.3574624725828839
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:154>
-9.01497885467247E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:65>
-8.169852397501091E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:153>
-2.5414460423339068E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:64>
-4.3392410695299444E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:152>
-6.322811952375115E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:63>
-2.0338856843019643E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:151>
-1.3882025198433255E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:62>
-8.413032439881335E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:150>
-2.689729350126657E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:61>
-3.071095658153214E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:60>
-9.894204968471435E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:159>
-4.913980227118345E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:158>
-2.588148435453528E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:157>
-1.20297927853778E-63
-
-> <joelib2.feature.types.BCUT>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-13
-6.256265605222116E-1
-5.453136076780826E-1
-4.6120053350444074E-1
-4.3854902099953935E-1
-3.739579650201986E-1
-3.149982946783811E-1
-2.6878990715692863E-1
-2.1601782762588875E-1
-2.0101417043593614E-1
-1.34482347280229E-1
-1.1982542323323006E-1
-8.939006245594815E-2
-8.834321895046664E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:156>
-4.9344676195407405E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:155>
-1.7862228913920413E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:154>
-5.706163200749573E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:153>
-1.608666126718503E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:152>
-4.0022188769812454E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:151>
-8.787168321152957E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:150>
-1.7025906558566273E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:159>
-7.255396684989713E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:158>
-3.8212079111818554E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:157>
-1.7760425450269844E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:156>
-7.284827171586287E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:155>
-2.6369283627070255E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:154>
-8.423461613028649E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:153>
-2.374630608771267E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:149>
-4.599149493610098E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:152>
-5.907649392579699E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:148>
-6.940003054035753E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:151>
-1.2970196481761835E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:59>
-2.8177412126085574E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:147>
-9.241766415021672E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:150>
-2.512994790512053E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:58>
-7.332507077395133E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:146>
-1.0860842214535636E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:57>
-2.8726413786713776E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:145>
-1.1263807298171681E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:56>
-5.79431595651356E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:144>
-1.0309084758914822E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:55>
-2.034563322536454E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:143>
-8.326609534950166E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:54>
-6.621751919062925E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:142>
-5.935119661651093E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:53>
-1.9065001075054468E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:141>
-3.7333950750374813E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:52>
-4.845316559451233E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:140>
-2.0724860301060005E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:51>
-1.0870768247568179E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:50>
-2.153889434616311E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:149>
-2.9112850898421683E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:148>
-4.3931134338369444E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:147>
-5.850234692234701E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:146>
-6.875231895018421E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:145>
-7.13041166191079E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:144>
-6.5261198781899485E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:143>
-5.271190124220905E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:142>
-3.757296822358598E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:141>
-2.363499528961617E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:140>
-1.3120449847262948E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:149>
-4.2968462335423377E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:148>
-6.48367485040936E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:147>
-8.633876519736906E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:146>
-1.0146204932128536E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:145>
-1.0522395407600383E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:144>
-9.630277377026418E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:143>
-7.778147338518532E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:139>
-1.0152955067221835E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:142>
-5.544044734613293E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:138>
-4.389413624727892E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:141>
-3.4873093738429984E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:49>
-3.772301611302324E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:137>
-1.6746873558898078E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:140>
-1.9358309065943301E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:48>
-5.851914823948348E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:136>
-5.638637381370247E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:47>
-8.077442573806048E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:135>
-1.6754357646228794E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:46>
-1.0018558984319506
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:134>
-4.393337712792318E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:45>
-1.139137718539399
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:133>
-1.0166573063482308E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:44>
-1.230492918046804
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:132>
-2.0761932514876143E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:43>
-1.3257592549149977
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:131>
-3.741744731299981E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:42>
-1.4793181869059744
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:130>
-5.951051783338132E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:41>
-1.70129862647575
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:40>
-1.9323382220140997
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:139>
-6.4276929360024245E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:138>
-2.778911448365554E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:137>
-1.0602480563814321E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:136>
-3.5698786425948996E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:135>
-1.0607489505670984E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:134>
-2.781537757519153E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:133>
-6.436807171147372E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:132>
-1.314526148253219E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:131>
-2.3690877708494836E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:130>
-3.767959830516514E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:139>
-9.483257701303484E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:138>
-4.099783057398654E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:137>
-1.564146370514263E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:136>
-5.266318208946339E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:135>
-1.56476813659005E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:134>
-4.1030431280920914E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:133>
-9.49457132358936E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:129>
-8.35269257982053E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:132>
-1.9389108116902938E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:128>
-1.034599976708459E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:131>
-3.494246155518682E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:39>
-2.0675216889943577
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:127>
-1.1309193561594865E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:130>
-5.557280959338665E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:38>
-2.0176870035880596
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:126>
-1.0909479526637968E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:37>
-1.7647970817282064
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:125>
-9.287304341101454E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:36>
-1.3718151395149336
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:124>
-6.977319888861974E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:35>
-9.439950250994802E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:123>
-4.625950928348525E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:34>
-5.740887671926868E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:122>
-2.7066186743076675E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:33>
-3.084371583692601E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:121>
-1.3975496931136502E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:32>
-1.4691489394755872E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:120>
-6.368285205782672E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:31>
-6.426736345775981E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:30>
-3.3487155614287355E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:129>
-5.288646881564811E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:128>
-6.550826123632497E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:127>
-7.16078730625073E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:126>
-6.907782997806703E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:125>
-5.88071086136726E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:124>
-4.418086700427627E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:123>
-2.929219948805872E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:122>
-1.713891095514499E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:121>
-8.849693860511115E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:120>
-4.032623196127674E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:129>
-7.799816930741331E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:128>
-9.660946325090165E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:127>
-1.0560102807241566E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:126>
-1.0186614393635177E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:125>
-8.671712717255636E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:124>
-6.514683094200365E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:123>
-4.319120369905327E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:119>
-2.5609119909546715E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:122>
-2.527035396181857E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:118>
-9.088398470974259E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:121>
-1.3047945922680048E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:29>
-4.089074740376396E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:117>
-2.8464783117119103E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:120>
-5.945513461864314E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:28>
-9.304024298554184E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:116>
-7.868113361666151E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:27>
-2.180938227164396E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:115>
-1.9195707025358194E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:26>
-4.5950356479292087E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:114>
-4.133948296041695E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:25>
-8.560567059805838E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:113>
-7.860779848620019E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:24>
-1.4077326145922997
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:112>
-1.3204680444265866
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:23>
-2.0429636254491554
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:111>
-1.961504924678469
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:22>
-2.616467282163146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:110>
-2.5817055745491317
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:21>
-2.9572175988597165
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsHeteroatom>
-joelib2.feature.types.atomlabel.AtomIsHeteroatom
-7.117361111111112E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:20>
-2.949609057884151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:119>
-1.6216703470642926E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:118>
-5.7551328225368105E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:117>
-1.8024804110348933E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:116>
-4.9821554961376535E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:115>
-1.215384160886297
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:114>
-2.6169488808323975
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:113>
-4.97431478079354
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:112>
-8.349649250008147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:111>
-1.2384485021979545E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:110>
-1.6252082711215497E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:119>
-2.390870963417123E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:118>
-8.484939023054908E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:117>
-2.6575384944813896E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:116>
-7.346378885193412E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:115>
-1.7925816019235952
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:114>
-3.8618320111029427
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:113>
-7.348666962656043
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:109>
-3.022275060958881
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:112>
-1.2362409711642536E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:108>
-3.1694385840664445
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:111>
-1.8417033168331923E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:107>
-3.0158699757838217
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:19>
-2.596323634060382
-
-> <joelib2.feature.types.ElectrotopologicalState>
-atom label
-?
-64-bit floating point IEEE 754
-double
-13
-2.047554799697657
-2.111712962962963
-1.2550925925925926
-1.3217592592592595
-2.1375925925925925
-2.0602314814814813
-1.1220833333333333
-9.474537037037036E-1
-1.1886111111111113
-3.9211866969009828
-2.0507955404383975
-2.0389436885865457
-3.963648904006047
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:110>
-2.437797162172515E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:106>
-2.658620477996892
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:18>
-2.01681650259637
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:105>
-2.233731830385228
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:17>
-1.3825700252494724
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:104>
-1.8400161487346305
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:16>
-8.36413586220612E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:103>
-1.508709435982298
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:15>
-4.465480645391765E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:102>
-1.230319144841645
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:14>
-2.1039166720884186E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:101>
-1.0027248562149813
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:13>
-8.747864550307517E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInConjEnvironment:100>
-8.568306859201557E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:12>
-3.209879696622157E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:11>
-1.0394142166526088E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:109>
-1.8915930313859466E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:10>
-2.970309748121279E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:108>
-1.96191079998782E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:107>
-1.8291985639147335E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:106>
-1.5566733986691077E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:105>
-1.2382159916252048E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:104>
-9.487769976125584
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:103>
-7.198595822434178
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:102>
-5.4967584247092205
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:101>
-4.296625963756712
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:100>
-3.627450291564654
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:109>
-2.8851166884922108E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:108>
-3.0878550286345963E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:107>
-3.04580382566974E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:106>
-2.8445063134891715E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:105>
-2.588748525134575E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:104>
-2.335010649443331E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:103>
-2.077864516181456E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:102>
-1.7938671879840395E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:101>
-1.4968918113656033E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:100>
-1.2561305417778518E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAxial:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHydrogen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:99>
-2.9039979384554813
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:98>
-3.3564893381157765
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:97>
-4.298852595607831
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:9>
-1.2096955865933576
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:96>
-5.440338555028522
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:8>
-1.4331290991488883
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:95>
-6.357422591566593
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:7>
-1.834450708820238
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:94>
-6.688520043678757
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:6>
-2.0314269263703246
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:93>
-6.336817827228823
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:5>
-2.0518270279796886
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:92>
-5.566522524865649
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:4>
-2.0644959662290012
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:91>
-4.940297741723185
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:3>
-2.215109648108169
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:90>
-5.137595956118655
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:2>
-2.3322111396332126
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:1>
-3.9372754690768783
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrotopologicalState:0>
-3.9791913990779095
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:89>
-6.731116202201004
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInAcceptor>
-joelib2.feature.types.atomlabel.AtomInAcceptor
-197
-2.0157019199902687E-40
-2.321399817383495E-38
-2.3593196054516106E-36
-2.1161029932271595E-34
-1.6749429554979555E-32
-1.1699746014974385E-30
-7.212171435141122E-29
-3.9234565120845944E-27
-1.8835833342118002E-25
-7.980204659668411E-24
-2.9837086529715335E-22
-9.844915488887919E-21
-2.8666902229696003E-19
-7.366526106531346E-18
-1.67054390266232E-16
-3.3432299526432888E-15
-5.904563517140822E-14
-9.202854224254402E-13
-1.2658157085640694E-11
-1.53649663431115E-10
-1.645909454271805E-9
-1.555942203124595E-8
-1.298058232038892E-7
-9.556702904028434E-7
-6.209193418600392E-6
-3.5602089382521095E-5
-1.8014780635612255E-4
-8.044437174570601E-4
-3.170118850928124E-3
-1.1024746679043053E-2
-3.3835678372158125E-2
-9.164195620373511E-2
-2.1904180440962578E-1
-4.6203285576818265E-1
-8.600662497133714E-1
-1.412876317498653
-2.0482812041717002
-2.6205244020734804
-2.9586938623172143
-2.947983494742576
-2.5921686788447715
-2.0114751149546417
-1.3774608479269945
-8.32447890988866E-1
-4.439642961829059E-1
-2.089547401462006E-1
-8.678998314639445E-2
-3.181267397422019E-2
-1.0290676827078847E-2
-2.9376557348074804E-3
-7.400670632724596E-4
-1.6453397055851468E-4
-3.228556257116446E-5
-5.625347247076046E-6
-1.1220988277082825E-6
-1.8762170965535177E-6
-1.0224152209279783E-5
-5.2244725833175075E-5
-2.3590092206749518E-4
-9.400295158544641E-4
-3.305725343629662E-3
-1.025900495392376E-2
-2.8096802789948253E-2
-6.790812874389213E-2
-1.4484377701812995E-1
-2.726410367648814E-1
-4.5289369869370877E-1
-6.639211669690069E-1
-8.589308693966695E-1
-9.807253574607553E-1
-9.885350519992304E-1
-8.805204241043662E-1
-6.96036166493327E-1
-4.9669947142172477E-1
-3.408512130433963E-1
-2.67317608276294E-1
-2.920929984443239E-1
-4.0996519507792695E-1
-5.937263333254466E-1
-7.937170404127832E-1
-9.470892899418087E-1
-1.0000740171655165
-9.325610810144359E-1
-7.675483527057391E-1
-5.575249352281781E-1
-3.573881204591476E-1
-2.0217623330679518E-1
-1.0093307768478652E-1
-4.446826427728974E-2
-1.7289404895085386E-2
-5.9323006478676586E-3
-1.796308494939022E-3
-4.8006191928980167E-4
-1.1358540328280844E-4
-2.605416393069938E-5
-1.8457371869261722E-5
-7.127978537693052E-5
-3.1119288358518403E-4
-1.210108379414788E-3
-4.153967806269854E-3
-1.258402081107439E-2
-3.364256166262477E-2
-7.937283282179684E-2
-1.6526005538958344E-1
-3.0365266506825245E-1
-4.9237896384819113E-1
-7.045877248901161E-1
-8.897824699011847E-1
-9.916212100473402E-1
-9.752612290047724E-1
-8.464655763941322E-1
-6.483519668291223E-1
-4.382536622178739E-1
-2.614288213772827E-1
-1.3762412339590888E-1
-6.393649966993381E-2
-2.621297640519993E-2
-9.48411926428839E-3
-3.028244007605799E-3
-8.532924757741887E-4
-2.1218669848380747E-4
-4.6564139813596244E-5
-9.017750255691471E-6
-1.5411964930169142E-6
-2.3245078144406985E-7
-3.0939778390000266E-8
-3.63426487452562E-9
-3.7672907939261403E-10
-3.446314456186832E-11
-2.7822352519685927E-12
-1.982193218403374E-13
-1.246267623445846E-14
-6.914962499285065E-16
-3.385957756294327E-17
-1.4631418465416097E-18
-5.579618650815373E-20
-1.877741448676435E-21
-5.576738214907578E-23
-1.4616315646645201E-24
-3.3807165377541414E-26
-6.900694364503849E-28
-1.2430540619619082E-29
-1.9760613834552337E-31
-2.7721966544520234E-33
-3.4321070765734783E-35
-3.749823376367707E-37
-3.615546782110233E-39
-3.076453450757947E-41
-2.3101485160534084E-43
-1.530885266698377E-45
-8.95279366916575E-48
-4.62048641423406E-50
-2.104408316130391E-52
-8.458347252209719E-55
-3.0002276013438E-57
-9.391524226895621E-60
-2.594365461371987E-62
-6.324692487066695E-65
-1.3606952378335664E-67
-2.583422899943317E-70
-4.3285589328990276E-73
-6.4003592928123E-76
-8.351770730527532E-79
-9.617583440804577E-82
-9.773869853396509E-85
-8.765573393660982E-88
-6.937568732538409E-91
-4.8455988436301E-94
-2.986763290920746E-97
-1.624678160827972E-100
-7.799146353989082E-104
-3.3039996097191234E-107
-1.235225061068325E-110
-4.075354487793149E-114
-1.1865823323236115E-117
-3.048902622643424E-121
-6.913570883061725E-125
-1.3834850666115155E-128
-2.443203946756151E-132
-3.807659955357681E-136
-5.236845745524715E-140
-6.356156715897808E-144
-6.808204638551723E-148
-6.435522240306975E-152
-5.368440939882099E-156
-3.952080239583004E-160
-2.5675358554290595E-164
-1.4720429125885925E-168
-7.447964771740872E-173
-3.3255841892407257E-177
-1.310422886584193E-181
-4.556886188693805E-186
-1.3984214734622612E-190
-3.78722559918526E-195
-9.051435435246838E-200
-1.909092315055977E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:88>
-9.977225652905581
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:87>
-1.466683974458661E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:86>
-2.0108095222329165E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:85>
-2.5294653024113686E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:84>
-2.920608383208451E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:83>
-3.1087548377002378E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:82>
-3.0594878328298464E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:81>
-2.782419623532821E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:80>
-2.3296235169775958E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:79>
-1.7889908086787813E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:78>
-1.2673256048221736E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:77>
-8.664583542697805
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:76>
-6.6481912002878145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:75>
-7.1065521480498095
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:74>
-1.0172971711204116E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:73>
-1.5478046386373688E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:72>
-2.1954347463213455E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:71>
-2.7885987034530935E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:70>
-3.1439894106439844E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:12>
-6.583683139961147E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:11>
-6.968383781530333E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:10>
-1.0509138380170348E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:195>
-5.373089640104163E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:194>
-2.5473505837769963E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:69>
-3.15321898533265E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:9>
-2.3004151196437547E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:193>
-1.0657774919083312E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:68>
-2.849640221943403E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:8>
-2.407478197607539E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:192>
-3.935116185625068E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:67>
-2.4046212071908574E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:7>
-2.5709739111883334E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:191>
-1.2822176946995482E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:66>
-2.0487336595596243E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:6>
-2.574068954932454E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:190>
-3.6870511545265122E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:65>
-1.961710207121199E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:5>
-7.056957428016035E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:64>
-2.1882215791113854E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:4>
-8.519533004122977E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:63>
-2.6170874206763475E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:3>
-8.56111800745939E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:62>
-3.03235163138518E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:2>
-1.1494871426042759
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:61>
-3.2151353808021106E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:1>
-1.1522952847024863
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:60>
-3.0473760372130943E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem:0>
-1.3060391062202523
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsSulfur>
-joelib2.feature.types.atomlabel.AtomIsSulfur
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInTerminalCarbon:0>
-2.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:189>
-9.356420917718433E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:188>
-2.095335302988528E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:187>
-4.141050246051504E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:186>
-7.222385423921093E-163
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:12>
-1.1705349479379459E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:9>
-5.281167209797136E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:185>
-1.111639608541749E-158
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:11>
-1.1839972627427988E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:8>
-1.1753621818862248E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:184>
-1.5099430073987104E-154
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomMass:10>
-1.1860384615717878E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:59>
-2.560294325882056E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:7>
-2.3084831095441533E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:183>
-1.809965466285981E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:58>
-1.9012179037747064E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:6>
-4.001242595086162E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:182>
-1.914666827996793E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:57>
-1.2467953928148242E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:5>
-6.120350009901845E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:181>
-1.787431175444581E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:56>
-7.227311922891783
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:4>
-8.261726784512897E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:180>
-1.472579107665503E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:55>
-3.736152524696238
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:3>
-9.841891931068187E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:54>
-1.8306941560720564
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:2>
-1.0346645010138106E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:53>
-1.1506498887656205
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:1>
-9.599170362399122E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:52>
-1.4775837277942727
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:0>
-7.859248913615452E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:51>
-2.866761324679362
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:50>
-5.558161830311376
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:179>
-1.0706342479583337E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:178>
-6.869368585569148E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:177>
-3.8896067804141885E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:176>
-1.9436039291621578E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:175>
-8.570832920051439E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:174>
-3.3354273119108913E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:49>
-9.708789303994983
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:173>
-1.1454948028216926E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:48>
-1.5069971921571936E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:172>
-3.4717461014683064E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:47>
-2.084874231556022E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:171>
-9.285728485889478E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:46>
-2.5992226408687696E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:170>
-2.1917811924348184E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:45>
-2.9867305908799956E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:44>
-3.2885277468047235E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:43>
-3.6443431515087916E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:42>
-4.1947868289583035E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:41>
-4.946526811338744E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:40>
-5.7062712785897574E1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen>
-joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen
-197
-6.737379834263836E-41
-7.75861005054554E-39
-7.884787744780656E-37
-7.071463086518923E-35
-5.596825162288679E-33
-3.9091955138907757E-31
-2.4096070927133086E-29
-1.3107451632225934E-27
-6.292213997173622E-26
-2.6656424443103704E-24
-9.965830472025346E-23
-3.288049031431286E-21
-9.573621753858347E-20
-2.4599565391792257E-18
-5.578170615859446E-17
-1.1162702300363823E-15
-1.9713334057340073E-14
-3.072302752638424E-13
-4.225529405145176E-12
-5.128748894291613E-11
-5.493573433516584E-10
-5.192919876705734E-9
-4.331930687429664E-8
-3.1890737754436E-7
-2.0718619906349134E-6
-1.1878737076221877E-5
-6.01025510739338E-5
-2.683667657964631E-4
-1.057493601430533E-3
-3.6773922287478746E-3
-1.1285358230465455E-2
-3.0563559702930183E-2
-7.304755929194832E-2
-1.5407091946142512E-1
-2.8677997915993036E-1
-4.710751261703351E-1
-6.828804933098485E-1
-8.735996088930951E-1
-9.862643711090546E-1
-9.826241820951859E-1
-8.639621983801755E-1
-6.703710078582161E-1
-4.590382722641573E-1
-2.773931668257728E-1
-1.4792984792373823E-1
-6.961920388018608E-2
-2.891448652378837E-2
-1.0597785026855752E-2
-3.4278982071971214E-3
-9.784844264645151E-4
-2.4648648322979046E-4
-5.479557505035433E-5
-1.0750064232404064E-5
-1.86118618045624E-6
-2.843686844971145E-7
-3.834307229598148E-8
-4.562524795611034E-9
-4.791116781411672E-10
-4.4399846178410216E-11
-3.631109653409585E-12
-2.620658626725126E-13
-1.669147554413125E-14
-9.381930216520378E-16
-4.6537479285054663E-17
-2.037167332277786E-18
-7.869800813492098E-20
-2.682958575580374E-21
-8.071929942584421E-23
-2.1431570162400133E-24
-5.021619319943976E-26
-1.0383571851939011E-27
-1.8947981331457184E-29
-3.0513520242295716E-31
-4.336455247988677E-33
-5.438643773571981E-35
-6.019487938608106E-37
-5.879517306942674E-39
-5.068004447880836E-41
-3.8551873779749745E-43
-2.5880173600719448E-45
-1.5332115024408543E-47
-8.0158603433043875E-50
-3.698378920919214E-52
-1.505864371227112E-54
-5.410949747861355E-57
-1.7158303006796655E-59
-4.801626280677534E-62
-1.1858112520247367E-64
-2.5843776029774813E-67
-4.970608521938981E-70
-8.436772555549705E-73
-1.2637358684532562E-75
-1.6705115122076213E-78
-1.9487486321401374E-81
-2.0062052546734744E-84
-1.822670202088028E-87
-1.461349224132619E-90
-1.0339823437926852E-93
-6.456325568400945E-97
-3.5577130036233E-100
-1.730093561644166E-103
-7.424743563013898E-107
-2.811943024913168E-110
-9.398201775852475E-114
-2.77201900050276E-117
-7.215406949875374E-121
-1.657443175367501E-124
-3.35992555457862E-128
-6.010821785503872E-132
-9.489672801225197E-136
-1.322153304751794E-139
-1.6256445075314504E-143
-1.7639348351373855E-147
-1.6890895797512044E-151
-1.4273682039047062E-155
-1.0644678362188673E-159
-7.005550344106586E-164
-4.068788947886482E-168
-2.0854570869437797E-172
-9.433015367354408E-177
-3.7654164535748656E-181
-1.3264432675781184E-185
-4.12360951782425E-190
-1.1313046616713877E-194
-2.7390175173010027E-199
-5.85225488243702E-204
-1.1034809630827623E-208
-1.8361985817873625E-213
-2.6964206209682504E-218
-3.494369464766161E-223
-3.9963470243752417E-228
-4.03339499223406E-233
-3.592456399433957E-238
-2.8237448176905847E-243
-1.958720991222302E-248
-1.1990378648827327E-253
-6.477484885863793E-259
-3.088112464402617E-264
-1.299250815420452E-269
-4.823986431458504E-275
-1.5806377390337273E-280
-4.570585167396187E-286
-1.166338078651481E-291
-2.6265779453423413E-297
-5.2199858004336113E-303
-9.155067268723795E-309
-1.416990529E-314
-1.9353E-320
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:169>
-4.565534217253115E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:168>
-8.392651680628921E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:167>
-1.3615073396325129E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:166>
-1.9491890620571396E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:165>
-2.462641168161217E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:164>
-2.745753184108738E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:39>
-6.155350257008736E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:163>
-2.7016870891175118E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:38>
-6.03029849621331E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:162>
-2.345966411248237E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:37>
-5.283734886378804E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:161>
-1.7977186461959056E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:36>
-4.110310704126643E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:160>
-1.215723599276242E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:35>
-2.8293539029813346E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:34>
-1.72083031335403E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:33>
-9.24323090231428
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:32>
-4.391524353822003
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:31>
-1.8770274160293248
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:30>
-8.315555485708721E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:159>
-7.255396684989713E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:158>
-3.8212079111818554E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:157>
-1.7760425450269844E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:156>
-7.284827171586287E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:155>
-2.6369283627070255E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:154>
-8.423461613028649E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:29>
-6.965439966427096E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:153>
-2.374630608771267E-53
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:28>
-1.354206582273339
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:152>
-5.907649392579699E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:27>
-3.1046587676573423
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:151>
-1.2970196481761835E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:26>
-6.525374880556414
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:150>
-2.512994790512053E-46
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:25>
-1.2153804963520354E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:24>
-1.9985909350412026E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:23>
-2.900474760622131E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:22>
-3.7147502306877655E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:21>
-4.198590980030669E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:20>
-4.187846323148616E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:149>
-4.2968462335423377E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:148>
-6.48367485040936E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:147>
-8.633876519736906E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:146>
-1.0146204932128536E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:145>
-1.0522395407600383E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:144>
-9.630277377026418E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:19>
-3.6863036032679815E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:143>
-7.778147338518532E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:18>
-2.8635492639666094E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:142>
-5.544044734613293E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:17>
-1.963050223995327E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:141>
-3.4873093738429984E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:16>
-1.1876031933708488E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:140>
-1.9358309065943301E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:15>
-6.340514441924582
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:14>
-2.9873824764565255
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:13>
-1.242139452437451
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:12>
-4.5578819888497496E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:11>
-1.4759409775859555E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:10>
-4.217820549354455E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:139>
-9.483257701303484E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:138>
-4.099783057398654E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:137>
-1.564146370514263E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:136>
-5.266318208946339E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:135>
-1.56476813659005E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:134>
-4.1030431280920914E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:133>
-9.49457132358936E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:132>
-1.9389108116902938E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:131>
-3.494246155518682E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:130>
-5.557280959338665E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:129>
-7.799816930741331E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:128>
-9.660946325090165E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:127>
-1.0560102807241566E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:126>
-1.0186614393635177E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:125>
-8.671712717255636E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:124>
-6.514683094200365E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:123>
-4.319120369905327E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:122>
-2.527035396181857E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:121>
-1.3047945922680048E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:120>
-5.945513461864314E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:195>
-5.359318775240886E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:194>
-2.5408972080725283E-198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:193>
-1.063108995368272E-193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:192>
-3.925379774780801E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:191>
-1.2790830939512554E-184
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:190>
-3.6781465393326644E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:119>
-2.390870963417123E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:118>
-8.484939023054908E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:117>
-2.6575384944813896E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:116>
-7.346378885193412E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:115>
-1.7925816019235952
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:114>
-3.8618320111029427
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:113>
-7.348666962656043
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:112>
-1.2362409711642536E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:111>
-1.8417033168331923E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:110>
-2.437797162172515E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:189>
-9.33410081987586E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:188>
-2.0903987543678084E-171
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:187>
-4.1314164944919725E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:186>
-7.205796798094976E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:185>
-1.1091192257585046E-158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:184>
-1.5065642125138645E-154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:183>
-1.8059688319637725E-150
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:182>
-1.9104956164821774E-146
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:181>
-1.783590009299178E-142
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:180>
-1.4694581000252082E-138
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:109>
-2.8851166884922108E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:108>
-3.0878550286345963E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:107>
-3.04580382566974E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:106>
-2.8445063134891715E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:105>
-2.588748525134575E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:104>
-2.335010649443331E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:103>
-2.077864516181456E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:102>
-1.7938671879840395E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:101>
-1.4968918113656033E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:100>
-1.2561305417778518E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:179>
-1.0683967888047132E-134
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:178>
-6.855215812920895E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:177>
-3.881708154305593E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:176>
-1.939714529565217E-123
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:175>
-8.553935056136871E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:174>
-3.328949976076638E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:173>
-1.1433041508826507E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:172>
-3.465209386316605E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:171>
-9.268519643361391E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:170>
-2.1877840812586005E-102
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:169>
-4.557343166065833E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:168>
-8.377842600157439E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:167>
-1.3591451889878528E-92
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:166>
-1.9458649631986423E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:165>
-2.4585142800888064E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:164>
-2.7412330719771048E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:163>
-2.6973194316378514E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:162>
-2.342243217838189E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:161>
-1.7949187314775824E-74
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:160>
-1.213866092538225E-71
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen>
-joelib2.feature.types.atomlabel.AtomIsPhosphateOxygen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:159>
-7.244525766323905E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:158>
-3.815595546944597E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:157>
-1.7734865364523752E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:156>
-7.274558641210602E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:155>
-2.6332894133506145E-58
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:9>
-1.6644468388074876
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:154>
-8.412086462215419E-56
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:8>
-1.753029982029388
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:153>
-2.371494126085773E-53
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:7>
-1.780585854229154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:152>
-5.900021163092168E-51
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:6>
-1.992060195731528
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:151>
-1.2953832476256014E-48
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:5>
-2.0298502735858275
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:150>
-2.5098985858323068E-46
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:4>
-2.0350069228459167
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:3>
-2.1194970975299636
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:2>
-2.2614191181227676
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:1>
-3.031418850331031
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.IntrinsicState:0>
-3.034192596247671
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonor:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:149>
-4.291679307276657E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:148>
-6.476070100635112E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:147>
-8.62400522301569E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:146>
-1.0134904746198918E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:145>
-1.051098756826773E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:144>
-9.620121658781258E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:143>
-7.770174941861232E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:142>
-5.53852627197662E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:141>
-3.4839413403807395E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:140>
-1.9340185658255384E-26
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:139>
-9.474660001486723E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:138>
-4.096187428790254E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:137>
-1.5628208522393114E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:136>
-5.2620111602004494E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:135>
-1.5635346966914842E-18
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInRing>
-joelib2.feature.types.atomlabel.AtomInRing
-7
-1.2E1
-1.2E1
-1.2E1
-6.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:134>
-4.099930287631027E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:133>
-9.487649064863143E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:132>
-1.937554571928509E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:131>
-3.491905369391496E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:130>
-5.553722556408269E-12
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:12>
-4.113467055299613E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:11>
-8.395808395748199E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHeteroatom:10>
-1.354360692739616E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:129>
-7.795053276826683E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:128>
-9.655331543447885E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:127>
-1.0554277166899129E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:126>
-1.018129472224677E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:125>
-8.667438191921894E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:124>
-6.511660739604978E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:123>
-4.3172393034306286E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:122>
-2.526003654908844E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:121>
-1.3042943813538705E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:120>
-5.9433549102112316E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:119>
-2.3900296226119097E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:118>
-8.481893778296978E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:117>
-2.656470309878755E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:116>
-7.342584480143922E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:115>
-1.791196185372857
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:114>
-3.85677246795579
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:113>
-7.3310096103173965
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:112>
-1.2305678090567334E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:111>
-1.8252906485681283E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:110>
-2.395517881903809E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:109>
-2.7886394510601086E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:108>
-2.893278398656392E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:107>
-2.6992878798155683E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:106>
-2.299767041306523E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:105>
-1.832758071193722E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:104>
-1.4082769701974684E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:103>
-1.0725515776240222E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:102>
-8.235227854989196
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:101>
-6.503570593362164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ConjugatedTopologicalDistance:100>
-5.603228903879077
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:99>
-6.007085236172449E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:98>
-2.236740746816118E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:97>
-7.349887543110944E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:96>
-2.1313703936815233E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:95>
-5.454442315716559E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:94>
-1.2318418862189017E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:93>
-2.4551202655940954E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:92>
-4.318210059735678E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:91>
-6.702671703785898E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:90>
-9.181324166741272E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:89>
-1.1098796391876405E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:88>
-1.1840216320201149E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:87>
-1.1146963510023663E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:86>
-9.261188240916898E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:85>
-6.790316753488124E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:84>
-4.393661002004127E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:83>
-2.50885895726663E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:82>
-1.2642679782778733E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:81>
-5.622315584066284E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:80>
-2.20650283591693E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:79>
-7.641998542313903E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:78>
-2.335729795589714E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:77>
-6.300157996390202E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:76>
-1.4996622891246372E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:75>
-3.1502766219445066E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:74>
-5.840057185137507E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:73>
-9.554296150841266E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:72>
-1.3794103736095904
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:71>
-1.757524817758559
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:70>
-1.976162413383901
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:69>
-1.9609069822445733
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:68>
-1.717135397024153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:67>
-1.326982753746933
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:66>
-9.049804679764212E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:65>
-5.446610553567125E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:64>
-2.8928547626915524E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:63>
-1.355938921034986E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:62>
-5.608759439538504E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:61>
-2.0474188138515793E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:60>
-6.595682714944762E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:59>
-1.8751068119808468E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:58>
-4.704413169913447E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:57>
-1.0415930955717718E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:56>
-2.0351851143998166E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:55>
-3.5093196835948208E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:54>
-5.340170667373977E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:53>
-7.17134359976207E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:52>
-8.498829475280898E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:51>
-8.888549376928831E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:50>
-8.203814900094671E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:49>
-6.682115934757652E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:48>
-4.803141151192092E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:47>
-3.04684164137177E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:46>
-1.705640914374988E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:45>
-8.426331052986664E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:44>
-3.6736909625156945E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:43>
-1.4134482480088694E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:42>
-4.799217069589154E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:41>
-1.4380502605578424E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:40>
-3.802690032897376E-24
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:12>
-7.181912425594218E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:11>
-7.396427437422862E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.GraphPotentials:10>
-8.321568497504861E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:39>
-8.874031733551261E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:38>
-1.8275287515755508E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:37>
-3.3213959271274473E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:36>
-5.327092881779004E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:35>
-7.540030092845096E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:34>
-9.418225380783674E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:33>
-1.0381934118816774E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:32>
-1.0099518010304532E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:31>
-8.670341773347794E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:30>
-6.568783920329016E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:29>
-4.3918441948081273E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:28>
-2.591326062915413E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:27>
-1.3493058126893633E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:26>
-6.2002886638494666E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:25>
-2.514355124483204E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:24>
-8.998176639627186E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:23>
-2.8418136869256847E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:22>
-7.920450399043296E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:21>
-1.9481273582450075E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:20>
-4.228613596358593E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:19>
-8.100127372984484E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:18>
-1.369300870248253E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:17>
-2.0427683008612156E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:16>
-2.6893821963547075E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:15>
-3.1246338325262883E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:14>
-3.203752262851171E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:13>
-2.8988911658929636E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:12>
-2.314824580637683E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:11>
-1.6312384503886894E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomFreeOxygenCount:10>
-1.0144484990342548E-96
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount
-13
-3.004065125379756
-1.250287471325091
-1.104176199162643
-9.276984300581298E-1
-7.643724523226205E-1
-2.731278229915555E-1
-2.662099655507694E-1
-2.386993848008016E-1
-2.3366292937561725E-1
-1.6660794985083588E-1
-1.355096328806473E-1
-6.722835924577608E-3
-8.24212487499402E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive>
-joelib2.feature.types.atomlabel.AtomIsPositive
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:9>
-1.369655455344431E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:8>
-1.6149763253587515E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:7>
-1.6344122633003813E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:6>
-2.1928283771095186E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:5>
-2.3014674005794422E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:4>
-2.568353368002547E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:3>
-2.576826645784734E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:2>
-3.1834483432029204E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:1>
-3.241846935130252E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNegative:0>
-1.012720886385729
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAntiClockwise:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:12>
-9.727933975675152E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:11>
-9.782839358472538E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitValence:10>
-9.991971216956868E-1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomElectronAffinity>
-joelib2.feature.types.atomlabel.AtomElectronAffinity
-1.262194443013933
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInDonor:0>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen:0>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:196>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:195>
-1.331641376811947E-205
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:194>
-6.31361327303933E-201
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:193>
-2.641690058595235E-196
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:192>
-9.75436352530851E-192
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:191>
-3.178551128083955E-187
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:190>
-9.140556892615689E-183
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:189>
-2.319686528920059E-178
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:188>
-5.195162476557481E-174
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:187>
-1.0267912481528267E-169
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:186>
-1.790929012275867E-165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:185>
-2.7566890124535367E-161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:184>
-3.744642554539529E-157
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:183>
-4.488964296908665E-153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:182>
-4.748922956107403E-149
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:181>
-4.433607940929582E-145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:180>
-3.6528567261098806E-141
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:179>
-2.655957861579792E-137
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:178>
-1.7042092260035724E-133
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:177>
-9.65023376147853E-130
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:176>
-4.822430138004685E-126
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:175>
-2.12670496892541E-122
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:174>
-8.276786191827009E-119
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:173>
-2.8426894456033963E-115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:172>
-8.616091201531529E-112
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:171>
-2.3046466440293475E-108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:170>
-5.440159051874932E-105
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:169>
-1.1332664629324502E-101
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:168>
-2.0833664499239643E-98
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:167>
-3.3799671953177854E-95
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:166>
-4.839187994527714E-92
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:165>
-6.114285203174358E-89
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:164>
-6.817608857373757E-86
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:163>
-6.708596314131977E-83
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:162>
-5.8256505114306006E-80
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:161>
-4.464474891952295E-77
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:160>
-3.019322701049806E-74
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.ElectrogeometricalState>
-joelib2.feature.types.ElectrogeometricalState
-197
-1.2394838445732502E-10
-1.5138645945497113E-9
-1.6317228157849986E-8
-1.552097262266848E-7
-1.3028807641628577E-6
-9.651695324871133E-6
-6.309801958972777E-5
-3.6403324389828E-4
-1.8534443696430203E-3
-8.327818620642096E-3
-3.3021450989820914E-2
-1.1555114149694427E-1
-3.5683341820936415E-1
-9.724560731628423E-1
-2.338770774506144
-4.963848477677487
-9.297422493421928
-1.5368086974367266E1
-2.241765831268025E1
-2.8858507977790538E1
-3.2784660827767894E1
-3.2868562626792716E1
-2.90806396393338E1
-2.270600324212784E1
-1.5645646458177039E1
-9.514516177287756
-5.109158126201158
-2.434625590560671
-1.0768227500892074
-6.034585369591368E-1
-8.295742671876081E-1
-1.9531910135986044
-4.594337240419769
-9.67594690982797
-1.8015517176967844E1
-2.9622052012556907E1
-4.303565146787902E1
-5.532750236759411E1
-6.315840284045993E1
-6.449656331696062E1
-5.984508478429882E1
-5.196646949165232E1
-4.419259824441022E1
-3.853030682785184E1
-3.488343589745204E1
-3.1754711603666486E1
-2.7670236377555113E1
-2.220877302931757E1
-1.6057659339535725E1
-1.0345978037514035E1
-5.9212255907686835
-3.046558567210565
-1.5464541337056839
-1.1456098113384756
-1.7481350430135063
-3.5315563034706097
-6.820932067692912
-1.176448611809568E1
-1.7939737523105624E1
-2.416201477181404E1
-2.877079385230172E1
-3.039234485225831E1
-2.876730815591268E1
-2.507161923614745E1
-2.145513039539689E1
-2.0032241973660582E1
-2.186095578768801E1
-2.639875715304043E1
-3.1688540730643652E1
-3.5235906712523125E1
-3.519915118085345E1
-3.1263629081499957E1
-2.4700920582441704E1
-1.7652846509025128E1
-1.2196892709477618E1
-9.767284472853849
-1.105826575083062E1
-1.6117262400609295E1
-2.433884885343463E1
-3.439841596545463E1
-4.439126281848889E1
-5.229787730524336E1
-5.656141967666444E1
-5.644977370819256E1
-5.210143849577672E1
-4.4401493049674905E1
-3.480433611147014E1
-2.5052496426551723E1
-1.6750490896534348E1
-1.0935214974099809E1
-7.859394332901354
-7.063128441804665
-7.637518559164541
-8.553054798274264
-8.976492868761586
-8.50856139605588
-7.254067863507713
-5.683120361557957
-4.3605201784588745
-3.701542950207986
-3.881855531834828
-4.925257892599959
-6.888638752764825
-9.990389704939364
-1.4515934093478428E1
-2.0451599778379325E1
-2.7053350273205638E1
-3.275913490960076E1
-3.5720383970616E1
-3.474082057836403E1
-2.9982401341582847E1
-2.289944166940353E1
-1.5456623299007111E1
-9.213612324340012
-4.848596911263279
-2.2521375094859204
-9.232662928572741E-1
-3.3403535457990874E-1
-1.0665500798193436E-1
-3.0053038311194345E-2
-7.47328061199108E-3
-1.6400182680193192E-3
-3.176142119917288E-4
-5.428310596640239E-5
-8.187339655736343E-6
-1.0897683743184613E-6
-1.2800850495085956E-7
-1.3269564260247977E-8
-1.2139133832228427E-9
-9.800132165434729E-11
-6.982152960246787E-12
-4.389954071179499E-13
-2.4358121097414973E-14
-1.1927262693460365E-15
-5.154077851661447E-17
-1.965505911030293E-18
-6.614711763988878E-20
-1.9645391370130713E-21
-5.149008822405472E-23
-1.1909671345403847E-24
-2.4310232273023523E-26
-4.379168235539984E-28
-6.961572361048429E-30
-9.766439042575961E-32
-1.2091448655302209E-33
-1.3210936910416464E-35
-1.273802483660506E-37
-1.0838863683341893E-39
-8.139141664777171E-42
-5.393698310497138E-44
-3.1543355083840333E-46
-1.6279546734408777E-48
-7.414637495143891E-51
-2.980236487183993E-53
-1.0571210533406047E-55
-3.309115357467591E-58
-9.141390940001458E-61
-2.2285677823251344E-63
-4.79460245527415E-66
-9.103167824048004E-69
-1.5252663374991814E-71
-2.2553399451512985E-74
-2.943008582240174E-77
-3.389098844878807E-80
-3.444214038538939E-83
-3.0889382031159703E-86
-2.4447896457623567E-89
-1.7076032213552924E-92
-1.0525569991772648E-95
-5.725553430844504E-99
-2.748542839885521E-102
-1.1643960922617888E-105
-4.353235462047537E-109
-1.4362722434851307E-112
-4.18190889444677E-116
-1.074547348850469E-119
-2.436630841928628E-123
-4.876038289826664E-127
-8.611080869416712E-131
-1.342027510502827E-134
-1.845773300902331E-138
-2.2403119264704007E-142
-2.399671603863429E-146
-2.2683409031093783E-150
-1.892247874623332E-154
-1.3930314400007986E-158
-9.050175494388726E-163
-5.188792140762398E-167
-2.6253592288604162E-171
-1.172261197087383E-175
-4.619268779808821E-180
-1.606331836212232E-184
-4.929586489957141E-189
-1.3350542232006233E-193
-3.1908068031169876E-198
-6.730003715687261E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:159>
-1.8020293888933298E-71
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:158>
-9.491337059687436E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:157>
-4.411701431455865E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:156>
-1.8096643031842047E-63
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:155>
-6.5509323712274E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:154>
-2.0927695228699537E-58
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:153>
-5.900011767379794E-56
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:12>
-9.439502091932143E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:152>
-1.4679036263997782E-53
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:11>
-1.061810562292755
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:151>
-3.222963585706787E-51
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomElectronAffinity:10>
-1.0651658147932637
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:150>
-6.244913738404035E-49
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:9>
-6.899104383972425E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:8>
-8.244916041581585E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:7>
-8.378981744485884E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:6>
-9.192192867271266E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:149>
-1.0678510490756128E-46
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:5>
-9.990014680336681E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:148>
-1.6114176020122297E-44
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:4>
-1.0202323624891687
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:147>
-2.145945645943532E-42
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:3>
-1.1049746940559944
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:146>
-2.521985131215464E-40
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:2>
-1.1645950783381864
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:145>
-2.6156493078625907E-38
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInConjEnvironment>
-joelib2.feature.types.atomlabel.AtomInConjEnvironment
-7
-2.2E1
-2.0E1
-2.2E1
-2.2E1
-2.0E1
-1.8E1
-8.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:1>
-1.1866278630401272
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:144>
-2.3940306121239913E-36
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated:0>
-1.3188963684367547
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:143>
-1.933717701354687E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:142>
-1.3783821361045937E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:141>
-8.670804392888099E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:140>
-4.8135150241195535E-29
-
-> <joelib2.feature.types.bondlabel.BondInRing>
-bond label
-versionID 1727234639
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:12>
-8.834321895046664E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:11>
-8.939006245594815E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:10>
-1.1982542323323006E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:139>
-2.3581882124019667E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:138>
-1.0195482568051097E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:137>
-3.890006244211962E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:136>
-1.3098030585849912E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:135>
-3.892018462755007E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:134>
-1.0206033114252982E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:133>
-2.3618496295002572E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:132>
-4.823482475987201E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:131>
-8.693253732518953E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:130>
-1.3826657215636717E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState:6>
-7.0E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState:5>
-1.0E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen:0>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState:4>
-1.2322222222222223E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState:3>
-1.172222222222222E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState:2>
-1.271111111111111E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState:1>
-9.177777777777776E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.IntrinsicState:0>
-1.1072222222222223E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:129>
-1.940730478876456E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:128>
-2.4039556249079027E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:127>
-2.627851726486175E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:126>
-2.5350612554146373E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:125>
-2.1581878817222897E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:124>
-1.6214487785191957E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:123>
-1.0750543309541623E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:122>
-6.290291801671459E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:121>
-3.2480625355115186E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:120>
-1.4801004903481812E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:119>
-5.952114726871012E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:118>
-2.1123444375381104E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:117>
-6.615637287100267E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:116>
-1.8284894580685382E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:115>
-4.4599263110825516E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:114>
-9.60016267678022E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:113>
-1.8236758500188056E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:112>
-3.0573117491966444E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:111>
-4.523394826344251E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:110>
-5.9066479109923735E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:109>
-6.807803722643578E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:108>
-6.926828214897764E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:107>
-6.2237501134777905E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:106>
-4.940062003931686E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:105>
-3.46277402822518E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:104>
-2.1276739879650404E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:103>
-1.0820894335874206E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:102>
-2.543124684794786E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:101>
--6.034872086260232E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:100>
--1.8423165837283907E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:20>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomHeavyValence>
-joelib2.feature.types.atomlabel.AtomHeavyValence
-1.6284027777777776
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:10>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem:3>
-6.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem:2>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem:1>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomInAromaticSystem:0>
-1.2E1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomPartialCharge>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-197
--1.138000284609256E-12
--1.3900678863642652E-11
--1.4984520228542261E-10
--1.4254857061424258E-9
--1.1967297398050502E-8
--8.866301452419801E-8
--5.796983909846524E-7
--3.3448364649157166E-6
--1.703181283219961E-5
--7.653499443858451E-5
--3.035095959330841E-4
--1.062179683958501E-3
--3.28047510980287E-3
--8.941053546702219E-3
--2.1505712574118426E-2
--4.564909487977398E-2
--8.55113370400024E-2
--1.4136061165390662E-1
--2.062273811174711E-1
--2.6550788925240487E-1
--3.016627777153339E-1
--3.024678439872517E-1
--2.6763928383638375E-1
--2.0899381190587765E-1
--1.4402159521089425E-1
--8.758117344266515E-2
--4.697626573906164E-2
--2.2125691168197043E-2
--8.761134972238568E-3
--1.5386477466582693E-3
-4.694735886535286E-3
-1.5419564063674427E-2
-3.75377090989654E-2
-7.931989612393703E-2
-1.4763669772169447E-1
-2.4237907889938198E-1
-3.508897758785987E-1
-4.4751332896434326E-1
-5.016844692575158E-1
-4.9179433209861345E-1
-4.163242753815849E-1
-2.946587325176442E-1
-1.5758074588898618E-1
-3.450988986172214E-2
--5.521521054481974E-2
--1.0476078144066614E-1
--1.1789739054341966E-1
--1.0520343831480088E-1
--7.962408013862333E-2
--5.234748598187882E-2
--3.0263612263268236E-2
--1.577189485388066E-2
--8.460374497249502E-3
--7.371797014319328E-3
--1.271853649214999E-2
--2.643517684993544E-2
--5.127604209788366E-2
--8.847970333237949E-2
--1.3487107825253353E-1
--1.8139045316553398E-1
--2.150590751052296E-1
--2.2428681730310301E-1
--2.044220884391074E-1
--1.5955878822493194E-1
--9.937803718341243E-2
--3.389929971292798E-2
-2.9603340856094878E-2
-8.592335999011744E-2
-1.2973163177499983E-1
-1.5527478416883408E-1
-1.589192746900141E-1
-1.4221328925872584E-1
-1.1240020620016393E-1
-7.967074750663E-2
-5.324902318900829E-2
-3.889694025502416E-2
-3.856404838288346E-2
-5.100545602147379E-2
-7.211477169104327E-2
-9.513014706082974E-2
-1.1190334540939462E-1
-1.1573352705558215E-1
-1.0445629234323034E-1
-8.153555050954804E-2
-5.408010107015877E-2
-2.900716491109913E-2
-9.80042342543764E-3
--4.504725510942485E-3
--1.8178321222564547E-2
--3.648439079976225E-2
--6.302654040704685E-2
--9.734738833429847E-2
--1.337698232790329E-1
--1.6274772502875967E-1
--1.7493273030664144E-1
--1.6599162082819485E-1
--1.3900085019644545E-1
--1.0268428071235665E-1
--6.683407664235509E-2
--3.8099996659905586E-2
--1.8423165837283907E-2
--6.034872086260232E-3
-2.543124684794786E-3
-1.0820894335874206E-2
-2.1276739879650404E-2
-3.46277402822518E-2
-4.940062003931686E-2
-6.2237501134777905E-2
-6.926828214897764E-2
-6.807803722643578E-2
-5.9066479109923735E-2
-4.523394826344251E-2
-3.0573117491966444E-2
-1.8236758500188056E-2
-9.60016267678022E-3
-4.4599263110825516E-3
-1.8284894580685382E-3
-6.615637287100267E-4
-2.1123444375381104E-4
-5.952114726871012E-5
-1.4801004903481812E-5
-3.2480625355115186E-6
-6.290291801671459E-7
-1.0750543309541623E-7
-1.6214487785191957E-8
-2.1581878817222897E-9
-2.5350612554146373E-10
-2.627851726486175E-11
-2.4039556249079027E-12
-1.940730478876456E-13
-1.3826657215636717E-14
-8.693253732518953E-16
-4.823482475987201E-17
-2.3618496295002572E-18
-1.0206033114252982E-19
-3.892018462755007E-21
-1.3098030585849912E-22
-3.890006244211962E-24
-1.0195482568051097E-25
-2.3581882124019667E-27
-4.8135150241195535E-29
-8.670804392888099E-31
-1.3783821361045937E-32
-1.933717701354687E-34
-2.3940306121239913E-36
-2.6156493078625907E-38
-2.521985131215464E-40
-2.145945645943532E-42
-1.6114176020122297E-44
-1.0678510490756128E-46
-6.244913738404035E-49
-3.222963585706787E-51
-1.4679036263997782E-53
-5.900011767379794E-56
-2.0927695228699537E-58
-6.5509323712274E-61
-1.8096643031842047E-63
-4.411701431455865E-66
-9.491337059687436E-69
-1.8020293888933298E-71
-3.019322701049806E-74
-4.464474891952295E-77
-5.8256505114306006E-80
-6.708596314131977E-83
-6.817608857373757E-86
-6.114285203174358E-89
-4.839187994527714E-92
-3.3799671953177854E-95
-2.0833664499239643E-98
-1.1332664629324502E-101
-5.440159051874932E-105
-2.3046466440293475E-108
-8.616091201531529E-112
-2.8426894456033963E-115
-8.276786191827009E-119
-2.12670496892541E-122
-4.822430138004685E-126
-9.65023376147853E-130
-1.7042092260035724E-133
-2.655957861579792E-137
-3.6528567261098806E-141
-4.433607940929582E-145
-4.748922956107403E-149
-4.488964296908665E-153
-3.744642554539529E-157
-2.7566890124535367E-161
-1.790929012275867E-165
-1.0267912481528267E-169
-5.195162476557481E-174
-2.319686528920059E-178
-9.140556892615689E-183
-3.178551128083955E-187
-9.75436352530851E-192
-2.641690058595235E-196
-6.31361327303933E-201
-1.331641376811947E-205
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:12>
-1.4547124758251402
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:11>
-1.462922191126895
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:10>
-1.5374983929745605
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:12>
-8.705803899891434E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:11>
-9.95937031685131E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:10>
-1.0705703706770808
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:94>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomFreeOxygenCount>
-joelib2.feature.types.atomlabel.AtomFreeOxygenCount
-7
-1.0E1
-0.0
-0.0
-0.0
-4.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:70>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInDonAcc:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:68>
-0.0
-
-> <SMARTS_c_[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:38>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomFreeOxygenCount>
-joelib2.feature.types.atomlabel.AtomFreeOxygenCount
-6.700694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:37>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAromaticSystem>
-joelib2.feature.types.atomlabel.AtomInAromaticSystem
-13
-1.3060391062202523
-1.1522952847024863
-1.1494871426042759
-8.56111800745939E-1
-8.519533004122977E-1
-7.056957428016035E-1
-2.574068954932454E-1
-2.5709739111883334E-1
-2.407478197607539E-1
-2.3004151196437547E-1
-9.53996150605844E-3
-9.99999999999946E-4
-6.456125588312695E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:99>
-1.164819514765367E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:98>
-1.2838209651384231E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:97>
-1.5950921376433094E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:96>
-1.991735907616061E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:95>
-2.3154383674878456E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:94>
-2.4297955862730642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:93>
-2.2942725117770642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:92>
-1.9975672791284094E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:91>
-1.7326694971489434E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:90>
-1.729997000859758E1
-
-> <joelib2.feature.types.GeometricalRadius>
-1.225959840393742
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:89>
-2.1789201062674024E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:88>
-3.1588562943690096E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:87>
-4.5943556926410736E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:86>
-6.2547363719642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:85>
-7.813774527068358E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:84>
-8.951078524951733E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:83>
-9.443847412373849E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:82>
-9.209200182329661E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:81>
-8.30247672814914E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:80>
-6.899196788285802E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:79>
-5.267743995847257E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:78>
-3.721047002895596E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:77>
-2.5537623296036703E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:76>
-1.9954241389048363E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:75>
-2.1928940463187363E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:74>
-3.192146359920309E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:73>
-4.883905526401374E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:72>
-6.937580149416462E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:71>
-8.815392081233526E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:70>
-9.940780268822078E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:99>
-1.3291094563345166E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:98>
-1.6215817132080312E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:97>
-2.1445132074336595E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:96>
-2.7510299538018114E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:95>
-3.231189003949131E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:94>
-3.407258962272696E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:93>
-3.2362518027112264E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:92>
-2.860559041729768E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:91>
-2.578536066615087E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:90>
-2.753227869300597E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:69>
-9.973525744483668E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:68>
-9.022211825225341E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:67>
-7.633069893187586E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:66>
-6.540156187140666E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:65>
-6.314921839552453E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:64>
-7.096093995183033E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:63>
-8.521227758438442E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:62>
-9.889817833026517E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:61>
-1.0492294595564762E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:60>
-9.946883589211666E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:89>
-3.696405179904364E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:88>
-5.555400004913545E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:87>
-8.228355477470055E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:86>
-1.1348524065120755E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:85>
-1.4368244269367842E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:84>
-1.6714984962243389E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:83>
-1.794048452110486E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:82>
-1.7807157696881752E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:81>
-1.6323894533353055E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:80>
-1.376051225622346E3
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsNonPolarHydrogen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:59>
-8.357577558802156E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:58>
-6.20629583654146E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:57>
-4.070120327180234E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:56>
-2.3597110790421517E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:55>
-1.2212629978213348E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:54>
-6.029764729917868
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:53>
-3.9108587664359837
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:52>
-5.216620630352243
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:51>
-1.0240309078189863E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:50>
-1.989084035182921E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:79>
-1.0622232462651039E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:78>
-7.54711640722555E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:77>
-5.151503067677197E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:76>
-3.907932605341443E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:75>
-4.1001328886059304E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:74>
-5.800183694965217E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:73>
-8.789415406191886E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:72>
-1.2453683757534002E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:71>
-1.5813653752397927E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:70>
-1.7825367757052288E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:99>
-1.8992012051088971
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:98>
-2.3717127078739435
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:97>
-3.169202412175243
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:49>
-3.474863613173635E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:96>
-4.081277358772891
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:48>
-5.391922267829359E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:95>
-4.801218600442048
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:47>
-7.453397057648465E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:94>
-5.070114493162735
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:46>
-9.275475793883079E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:93>
-4.832098229156761
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:45>
-1.0619388526198334E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:92>
-4.313540423563014
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:44>
-1.1616032879060461E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:91>
-3.9827759877709172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:43>
-1.2751170739413455E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:90>
-4.41275798350789
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:42>
-1.4527211161821114E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:41>
-1.6992254851308778E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:40>
-1.9505156304093396E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:69>
-1.7869545479699118E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:68>
-1.612839044229523E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:67>
-1.3563398585825644E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:66>
-1.1470162718907914E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:65>
-1.0860337666410169E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:64>
-1.1993054162065528E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:63>
-1.4263393585241452E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:62>
-1.6488194046694534E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:61>
-1.7467308978917893E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:60>
-1.655112797080246E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:89>
-6.095800019362605
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:88>
-9.250051611430418
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:87>
-1.3667392243037911E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:39>
-2.098621721234604E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:86>
-1.868681648018317E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:38>
-2.053496200682374E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:85>
-2.335719882386521E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:37>
-1.7982956493845188E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:84>
-2.673785320937957E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:36>
-1.3986038503980143E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:83>
-2.8176962691671253E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:35>
-9.626496247032655E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:82>
-2.7441134000245473E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:34>
-5.854748621413766E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:81>
-2.4709237361546705E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:33>
-3.144905778198687E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:80>
-2.0515996912977847E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:32>
-1.4946352514882292E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:31>
-6.40624445724636
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:30>
-2.898648909306544
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:59>
-1.390435308244582E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:58>
-1.03247757620703E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:57>
-6.770776449261888E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:56>
-3.9246018846917906E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:55>
-2.0279662730984492E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:54>
-9.909093914686828E1
-
-> <joelib2.feature.types.count.OSOGroups>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:53>
-6.154331914928337E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:52>
-7.784232041712903E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:51>
-1.5030556348141744E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:50>
-2.91221449675218E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:79>
-1.5671923768111819E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:78>
-1.1128404212511187E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:77>
-7.805953815070901
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:29>
-2.583019164720042
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:76>
-6.467436355139572
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:28>
-5.1853416407720605
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:75>
-7.658813364595976
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:27>
-1.1945904807363192E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:74>
-1.1610083040904629E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:26>
-2.5121722751966715E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:73>
-1.799196586048669E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:25>
-4.6793567963125895E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:72>
-2.5643042667239445E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:24>
-7.694944518170793E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:71>
-3.2614157364540034E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:23>
-1.116750071803267E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:70>
-3.679786883224326E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:22>
-1.4302817097754837E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:21>
-1.6165925637768532E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:20>
-1.6124742337420693E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:49>
-5.087818314618754E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:48>
-7.902290587209046E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:47>
-1.0948276539841515E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:46>
-1.3691701171656114E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:45>
-1.583142681304222E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:44>
-1.7624099010845632E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:43>
-1.983821214163829E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:42>
-2.32129236622899E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:41>
-2.772215511633212E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:40>
-3.2225078753670077E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:99>
-6.146232361542119E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:98>
-6.099061858424398E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:97>
-7.029476042246091E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:96>
-8.470875110524252E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:69>
-3.6958438529213645E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:95>
-9.712054887140597E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:68>
-3.352972804137035E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:94>
-1.0132186287116052
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:67>
-2.85800496066453E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:19>
-1.419378382354534E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:93>
-9.516623729713867E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:66>
-2.4880415018568627E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:18>
-1.1025969410303877E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:92>
-8.186997759122258E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:65>
-2.458044350689667E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:17>
-7.558725497023761E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:91>
-6.88380927696969E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:64>
-2.816725117902552E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:16>
-4.5729195177329586E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:90>
-6.484341161744823E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:63>
-3.418270817038104E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:15>
-2.4414719320685997E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:62>
-3.984442010094683E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:14>
-1.1503317517035967E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:61>
-4.2338044711260025E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:13>
-4.7830803077493815
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:60>
-4.01592020311037E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:12>
-1.7551144090734643
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:11>
-5.683506805383114E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:10>
-1.62420383168008E-1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.ConjElectroTopolState>
-joelib2.feature.types.ConjElectroTopolState
-1.6771166273276241
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:39>
-3.489789376524784E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:38>
-3.4252323149943763E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:37>
-3.003691710756437E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:36>
-2.3374809010654394E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:35>
-1.6092663428474816E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:34>
-9.788224760841915E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:33>
-5.257567923018904E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:32>
-2.497183532653821E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:31>
-1.0644736886336204E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:30>
-4.6180650170665444E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:89>
-7.696127593880073E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:88>
-1.0817536905698524
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:87>
-1.5604791962632771
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:86>
-2.128876515987807
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:59>
-3.3749039933158485E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:85>
-2.6773657253397602
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:58>
-2.5063586823383055E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:84>
-3.0956479313822074
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:57>
-1.6437163476805605E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:83>
-3.3015959546186657
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:56>
-9.529275060453536
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:82>
-3.2562638260371948
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:55>
-4.929888491590547
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:81>
-2.967542258657995
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:54>
-2.4275773176023225
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:80>
-2.4895169202997387
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:53>
-1.5574659824664792
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:52>
-2.0509008110385682
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:51>
-4.010296559635161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:50>
-7.784966042372633
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:29>
-3.618100592529507E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:28>
-6.77036439019737E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:27>
-1.5428269348216241E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:26>
-3.240505542656897E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:25>
-6.03510303973263E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:24>
-9.924058855397138E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:23>
-1.4402253713793484E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:22>
-1.8445364734075263E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:21>
-2.084766851245857E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:20>
-2.0794139831169186E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:79>
-1.916275041955947
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:78>
-1.3643955435549364
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:77>
-9.478462256000099E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:76>
-7.585185071077923E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:49>
-1.359996687137377E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:75>
-8.579793288515338E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:48>
-2.1106731182763465E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:74>
-1.2686141581234425
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:47>
-2.9188898844247426E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:73>
-1.9504651213813027
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:46>
-3.63584663505558E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:72>
-2.7740100988451246
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:45>
-4.170557846534724E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:71>
-3.5256763651148466
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:44>
-4.5775602095046715E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:70>
-3.9753887176692793
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:43>
-5.049885518109101E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:42>
-5.784351810927212E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:41>
-6.79488377688051E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:40>
-7.820278838872873E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:19>
-1.8303646678343086E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:18>
-1.4218293721419022E3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:17>
-9.746990283822444E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:16>
-5.896669384277926E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:15>
-3.1481558006711344E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:14>
-1.4832653444269778E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:13>
-6.167294340868709E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:12>
-2.2629955297788307E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:11>
-7.328007577336659
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomMass:10>
-2.094118806674904
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:69>
-3.986767159727027
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:68>
-3.6020845269763977
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:67>
-3.0377918750724477
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:66>
-2.5850345057951984
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:39>
-8.425610334029994E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:65>
-2.47077220459637
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:38>
-8.249806199601997E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:64>
-2.751649205787259
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:37>
-7.226686818387779E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:63>
-3.2879753848238784
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:36>
-5.621206872368454E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:62>
-3.8081943380163357
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:35>
-3.869256859951811E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:61>
-4.037079880312631
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:34>
-2.3533022860067998E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:60>
-3.826131144732814
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:33>
-1.264098910513932E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:32>
-6.007739875506698
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:31>
-2.575091430552449
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:30>
-1.1654258109796438
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:59>
-3.2144213444183216
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:58>
-2.3868835415159513
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:57>
-1.5653207238373672
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:56>
-9.077057990896065E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:29>
-1.039194735710402
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:55>
-4.7057237442874716E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:28>
-2.0868065892544863
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:54>
-2.349246891454186E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:27>
-4.807737581428489
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:53>
-1.591901561830764E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:26>
-1.0110430842184588E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:52>
-2.229795891541687E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:25>
-1.8832280618680617E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:51>
-4.4400706322782546E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:24>
-3.096838414719207E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:50>
-8.644426137458027E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:23>
-4.494333710870313E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:22>
-5.756084818187614E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:21>
-6.5058260846516E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:20>
-6.4891965656143E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:49>
-1.5107379263827931
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:48>
-2.3445979382454865
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:47>
-3.2418372335548744
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:46>
-4.036451850771248
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:19>
-5.7120579705489874E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:45>
-4.626079932256795
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:18>
-4.437184400413142E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:44>
-5.069589288259716
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:17>
-3.0418342307769603E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:43>
-5.579937267994132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:16>
-1.8402498982838857E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:42>
-6.375728660243454
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:15>
-9.82497052467302
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:41>
-7.475010395681379
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:14>
-4.6291249565302115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:40>
-8.59289970231154
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:13>
-1.9247740118847723
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:12>
-7.062749166667273E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:11>
-2.2870781936895448E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:10>
-6.53584038946847E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:39>
-9.252512016080148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:38>
-9.057045254053854
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:37>
-7.933001838533959
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:36>
-6.170442873442344
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:35>
-4.247346624885993
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:34>
-2.5833246830986707
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:33>
-1.3877381032348381
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:32>
-6.597338346511807E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:31>
-2.834908607970092E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:30>
-1.3068537696384197E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:29>
-1.2249880910935933E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:28>
-2.519064667908107E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:27>
-5.824014118962602E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:26>
-1.2252656458811826
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:25>
-2.282407900954431
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:24>
-3.753381804341525
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:23>
-5.447304855397485
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:22>
-6.976788147137661
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:21>
-7.885745675773984
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:20>
-7.865805620261434
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPhosphorus:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:19>
-6.923996643373706
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:18>
-5.378778755256307
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:17>
-3.687429334659164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:16>
-2.2308836726911125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:15>
-1.191086594974828
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:14>
-5.612068225641496E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:13>
-2.3335426371894002E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:12>
-8.562916953991898E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:11>
-2.7729428376125714E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:10>
-7.924526007885164E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:12>
-6.456125588312695E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:11>
-9.99999999999946E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:10>
-9.53996150605844E-3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:6>
-8.4E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:5>
-2.24E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:4>
-3.0E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:3>
-3.68E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:2>
-3.88E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:1>
-3.28E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomKekuleBondOrderSum:0>
-3.14E2
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsNitrogen>
-joelib2.feature.types.atomlabel.AtomIsNitrogen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount>
-joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.count.HydrophobicGroups>
-0
-
-> <joelib2.feature.types.atomlabel.AtomIsNegative>
-atom label
-versionID -1895185798
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-1
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:180>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomENSanderson>
-joelib2.feature.types.atomlabel.AtomENSanderson
-2.0479861281977763
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:177>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:9>
-1.9991718076893656
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:176>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:8>
-2.054638900470515
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:175>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:7>
-2.7764072262204382
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:174>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:6>
-2.9797019163796516
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:173>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:5>
-3.1926948919061098
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:172>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:4>
-3.9700804946109716
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:171>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:3>
-3.9831074415914545
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:170>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:2>
-4.020762831179223
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:1>
-5.041518629663878
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjugatedTopologicalDistance:0>
-5.044828067937015
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:160>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInAcceptor>
-joelib2.feature.types.atomlabel.AtomInAcceptor
-13
-1.0576947141836663
-1.0521713524150003
-1.007176296389558
-9.991618216264953E-1
-3.0736891510075914E-1
-3.05329880123951E-1
-1.75969577694941E-1
-1.6187411549721797E-1
-1.5278662228693965E-1
-1.4532959071622797E-1
-1.354360692739616E-1
-8.395808395748199E-2
-4.113467055299613E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:190>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomInRingsCount>
-atom label
-versionID 889931987
-32-bit integer
-int
-13
-1
-1
-1
-1
-1
-1
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.IntrinsicState>
-joelib2.feature.types.IntrinsicState
-197
-1.7056201310347248E-10
-2.0831981068156264E-9
-2.245391242539629E-8
-2.135829939649109E-7
-1.7928935671463674E-6
-1.3281757336256001E-5
-8.682999315144333E-5
-5.009532351720123E-4
-2.550573233924678E-3
-1.1460184337605352E-2
-4.5442121878437575E-2
-1.5901525657333196E-1
-4.9105730924086216E-1
-1.3382546421787085
-3.2185371819407798
-6.831113418321403
-1.2794922356766307E1
-2.1149349146316762E1
-3.0851021771667185E1
-3.9715066215413074E1
-4.511845538651705E1
-4.523414146189666E1
-4.002134694279782E1
-3.124859535109471E1
-2.153202693066611E1
-1.3094090953674147E1
-7.030629140894436
-3.3469475595183913
-1.4673526002641284
-7.796187282239687E-1
-9.854892029490546E-1
-2.2649487805405286
-5.311464261353857
-1.1182424526153081E1
-2.0819246472307565E1
-3.423077869830872E1
-4.972804542909986E1
-6.3922740141255275E1
-7.294905811716119E1
-7.444825824190967E1
-6.898940798342252E1
-5.975773607227465E1
-5.061127025458659E1
-4.3897844430169336E1
-3.955097287962485E1
-3.58827995653783E1
-3.1208499940754784E1
-2.50254038164936E1
-1.8086511498983327E1
-1.1651379725680323E1
-6.669530783624022
-3.4377898989834907
-1.7650601623575684
-1.3576574720540542
-2.138612155228335
-4.354161817122681
-8.419720597485963
-1.452427597086049E1
-2.2148020183058627E1
-2.9827566153626574E1
-3.5508636132315495E1
-3.7484127157193754E1
-3.5409924154933805E1
-3.069571588259547E1
-2.5938114999140637E1
-2.3695272532539175E1
-2.5267218548545234E1
-3.0066461246929734E1
-3.585449825277237E1
-3.976857352380303E1
-3.9687106856588166E1
-3.521882909511419E1
-2.7756415911346032E1
-1.964532114395059E1
-1.3103058853266642E1
-9.554638682321297
-9.557470146092202
-1.3008249117864308E1
-1.9280054600721005E1
-2.7243460216565364E1
-3.537073873066345E1
-4.204863010383309E1
-4.5976669193469796E1
-4.6436210774095215E1
-4.336981839097487E1
-3.736307537880704E1
-2.9566517679792142E1
-2.147406588612606E1
-1.4527698195785865E1
-9.700572035377418
-7.270092788933639
-6.854796640775047
-7.635053561879853
-8.651525174077168
-9.113997134421648
-8.646348777166079
-7.366847535217086
-5.7540820017843535
-4.3735407206445265
-3.6235408993717813
-3.627450291564654
-4.296625963756712
-5.4967584247092205
-7.198595822434178
-9.487769976125584
-1.2382159916252048E1
-1.5566733986691077E1
-1.8291985639147335E1
-1.96191079998782E1
-1.8915930313859466E1
-1.6252082711215497E1
-1.2384485021979545E1
-8.349649250008147
-4.97431478079354
-2.6169488808323975
-1.215384160886297
-4.9821554961376535E-1
-1.8024804110348933E-1
-5.7551328225368105E-2
-1.6216703470642926E-2
-4.032623196127674E-3
-8.849693860511115E-4
-1.713891095514499E-4
-2.929219948805872E-5
-4.418086700427627E-6
-5.88071086136726E-7
-6.907782997806703E-8
-7.16078730625073E-9
-6.550826123632497E-10
-5.288646881564811E-11
-3.767959830516514E-12
-2.3690877708494836E-13
-1.314526148253219E-14
-6.436807171147372E-16
-2.781537757519153E-17
-1.0607489505670984E-18
-3.5698786425948996E-20
-1.0602480563814321E-21
-2.778911448365554E-23
-6.4276929360024245E-25
-1.3120449847262948E-26
-2.363499528961617E-28
-3.757296822358598E-30
-5.271190124220905E-32
-6.5261198781899485E-34
-7.13041166191079E-36
-6.875231895018421E-38
-5.850234692234701E-40
-4.3931134338369444E-42
-2.9112850898421683E-44
-1.7025906558566273E-46
-8.787168321152957E-49
-4.0022188769812454E-51
-1.608666126718503E-53
-5.706163200749573E-56
-1.7862228913920413E-58
-4.9344676195407405E-61
-1.20297927853778E-63
-2.588148435453528E-66
-4.913980227118345E-69
-8.233619999631039E-72
-1.2174788482770574E-74
-1.5887121637688405E-77
-1.8295412554202303E-80
-1.8593124787329152E-83
-1.6675380465433956E-86
-1.319812719828691E-89
-9.218538168526619E-93
-5.682310970964748E-96
-3.091015102160255E-99
-1.483851524242541E-102
-6.286268951008571E-106
-2.3502207653735976E-109
-7.754209866944435E-113
-2.2577696633448142E-116
-5.801427993458542E-120
-1.3155379158282779E-123
-2.632600888932284E-127
-4.649217545618141E-131
-7.245826040161525E-135
-9.96573027592006E-139
-1.2096049206696784E-142
-1.2956602990164314E-146
-1.224762692193536E-150
-1.0217059827895398E-154
-7.521649895160707E-159
-4.8866753081843094E-163
-2.8017349191806477E-167
-1.4176002882425852E-171
-6.329854587238231E-176
-2.4942895331003516E-180
-8.673875531077096E-185
-2.6619058939750483E-189
-7.209172218980939E-194
-1.723023868340185E-198
-3.6342129975001716E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:154>
-1.63E-322
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:153>
-1.2922647E-316
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:152>
-8.8106530171326E-311
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:151>
-5.301245467446092E-305
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:150>
-2.8148867058698325E-299
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:149>
-1.3190374177890227E-293
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:148>
-5.454645124638615E-288
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:147>
-1.9906232678640737E-282
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:146>
-6.410986185520672E-277
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:145>
-1.8221066611243102E-271
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:144>
-4.570207727459131E-266
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:143>
-1.0116057159085606E-260
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:142>
-1.9760585054395855E-255
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:141>
-3.406446029401075E-250
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:140>
-5.182226802345229E-245
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:139>
-6.957360538153589E-240
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:138>
-8.243009355681419E-235
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:137>
-8.618670265904414E-230
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:136>
-7.952577836653644E-225
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:135>
-6.475730717510313E-220
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:134>
-4.653533271706114E-215
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:133>
-2.9511416502918853E-210
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:132>
-1.6516213086571722E-205
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:131>
-8.157255943607827E-201
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:130>
-3.5554198312620615E-196
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENPauling>
-joelib2.feature.types.atomlabel.AtomENPauling
-7
-2.105E2
-1.875E2
-2.665E2
-2.4E2
-2.465E2
-1.725E2
-1.14E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:129>
-1.3675741455153104E-191
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:128>
-4.642202303268691E-187
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:127>
-1.3906262835459549E-182
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:126>
-3.6762919570427296E-178
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:125>
-8.576749866659079E-174
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:124>
-1.7658291613259644E-169
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:123>
-3.208394879188253E-165
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:122>
-5.1444640207288586E-161
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:121>
-7.279568611184132E-157
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:120>
-9.09042824249578E-153
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:119>
-1.0017889384785954E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:118>
-9.742744440488277E-145
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:117>
-8.36179622015025E-141
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:116>
-6.333314252838369E-137
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:115>
-4.233267242748408E-133
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:114>
-2.4970861390307814E-129
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:113>
-1.2998838609450135E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:112>
-5.971573322618122E-122
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:111>
-2.420951987144833E-118
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:110>
-8.661573071782103E-115
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:109>
-2.7347684467213642E-111
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:108>
-7.620045017942263E-108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:107>
-1.8737329909458346E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:106>
-4.0660345041307065E-101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:105>
-7.786595343258265E-98
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:104>
-1.3159437975974373E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:103>
-1.962638288107861E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:102>
-2.583190187795119E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:101>
-3.0004451186538106E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomInAromaticSystem:100>
-3.075588174267089E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:80>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:12>
-1.6796229623207088
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:11>
-1.7528461175178072
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomHybridisation:10>
-1.7621024697658403
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:70>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:60>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:170>
-0.0
-
-> <joelib2.feature.types.atomlabel.AtomIsPolarHydrogen>
-atom label
-versionID -736555125
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:50>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsPhosphorus>
-joelib2.feature.types.atomlabel.AtomIsPhosphorus
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:27>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:21>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:9>
-2.3004151196437547E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:20>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:8>
-2.407478197607539E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:7>
-2.5709739111883334E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:6>
-2.574068954932454E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:5>
-7.056957428016035E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:4>
-8.519533004122977E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:139>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:3>
-8.56111800745939E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:138>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:2>
-1.1494871426042759
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:137>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:1>
-1.1522952847024863
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:136>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRing:0>
-1.3060391062202523
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:127>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomBondOrderSum>
-joelib2.feature.types.atomlabel.AtomBondOrderSum
-7
-2.28E2
-2.46E2
-2.92E2
-2.76E2
-2.06E2
-1.26E2
-3.6E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:100>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPhosphorus:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.atomlabel.AtomIsAntiClockwise>
-atom label
-versionID -1314663235
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:9>
-1.565070228232402E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:8>
-1.6097207742042732E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:7>
-1.6752448757667285E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:6>
-1.7753972946619426E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:5>
-2.563273933413742E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:4>
-2.570317752585918E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:3>
-3.137847385639101E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:2>
-3.1804687679099386E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:1>
-9.991744656191353E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:0>
-1.0547350990138542
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState:6>
-1.3833692478263484E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState:5>
-1.2046017805934432E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState:4>
-1.457809889999651E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState:3>
-8.41738973342208E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState:2>
-9.575260065345746E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState:1>
-4.9407422094590274E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ConjElectroTopolState:0>
-2.0849948571492706E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:9>
--7.653499443858451E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:8>
--1.703181283219961E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:7>
--3.3448364649157166E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:6>
--5.796983909846524E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:5>
--8.866301452419801E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:4>
--1.1967297398050502E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:3>
--1.4254857061424258E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:2>
--1.4984520228542261E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:1>
--1.3900678863642652E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:0>
--1.138000284609256E-12
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsPositive:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrotopologicalState>
-joelib2.feature.types.ElectrotopologicalState
-7
-1.2761356092295364E2
-7.540296102502732E1
-1.148956326535897E2
-1.0410781838003206E2
-1.232284480164854E2
-1.0710212943839058E2
-9.61506744694426E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated>
-joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated
-13
-1.3188963684367547
-1.1866278630401272
-1.1645950783381864
-1.1049746940559944
-1.0202323624891687
-9.990014680336681E-1
-9.192192867271266E-1
-8.378981744485884E-1
-8.244916041581585E-1
-6.899104383972425E-1
-2.1911011134281974E-1
-1.9636789000658003E-1
-4.310511678877202E-2
-
-> <joelib2.feature.types.atomlabel.AtomIsCarbon>
-atom label
-versionID -1250195278
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-1
-0
-1
-0
-1
-0
-0
-
-> <SMARTS_c_[CX4H3][#6]>
-1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsChiral>
-joelib2.feature.types.atomlabel.AtomIsChiral
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.GraphPotentials>
-joelib2.feature.types.GraphPotentials
-1.1943127464695458
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomENSanderson>
-joelib2.feature.types.atomlabel.AtomENSanderson
-197
-3.4015531176624235E-10
-4.1546111313713E-9
-4.478130002855387E-8
-4.259672477263729E-7
-3.575764530383809E-6
-2.6489563993098656E-5
-1.7317847130799238E-4
-9.991396341245892E-4
-5.087116295121539E-3
-2.2857584751610493E-2
-9.063630769592158E-2
-3.171664674944556E-1
-9.7945732594922E-1
-2.669297418038704
-6.4198016122558235
-1.3625719438409957E1
-2.5521751211861204E1
-4.218661630691083E1
-6.15392372225923E1
-7.922143748306863E1
-9.000083155118904E1
-9.023261056803084E1
-7.983507629773965E1
-6.233578428533382E1
-4.295332867549907E1
-2.6121203233259795E1
-1.4025769432373778E1
-6.678488716874047
-2.9335226388597127
-1.5769852433483695
-2.0325337847491673
-4.6986458395445965
-1.1026765492094437E1
-2.321664740468339E1
-4.322338155144654E1
-7.106215047835505E1
-1.0321605706435194E2
-1.3262588757653515E2
-1.512179409767989E2
-1.540211450175544E2
-1.4213284991123624E2
-1.221176080469776E2
-1.02037108596276E2
-8.69589224110145E1
-7.704440864746135E1
-6.907334747162405E1
-5.967118200241403E1
-4.768822716289896E1
-3.441167193957165E1
-2.2153101103883625E1
-1.2679742969098788E1
-6.544833659239992
-3.3916931008053126
-2.6868995426664397
-4.332911703849808
-8.87082936009042
-1.7168123571727453E1
-2.9618909886058137E1
-4.516607425083622E1
-6.082541656955563E1
-7.24052304232811E1
-7.641743866365233E1
-7.214556449551417E1
-6.243838781641819E1
-5.2555579941799344E1
-4.7681600618596846E1
-5.046366401010214E1
-5.97544259359351E1
-7.10986987137335E1
-7.87926277450822E1
-7.860432921277481E1
-6.973571647550487E1
-5.492111420497043E1
-3.876710458436714E1
-2.5596143315949746E1
-1.8121563141179585E1
-1.7312677779714207E1
-2.2852911621173668E1
-3.3483830253338844E1
-4.710364106195545E1
-6.097023027578234E1
-7.225103691914995E1
-7.87169838615958E1
-7.919865698903486E1
-7.368985879835738E1
-6.3267213870341884E1
-4.9919021255310426E1
-3.6162094916157656E1
-2.4392153108237967E1
-1.6206913405644173E1
-1.2043774635092683E1
-1.12518439596871E1
-1.2464270574474854E1
-1.4093004727906216E1
-1.4834089712025591E1
-1.4064276184770952E1
-1.1967973466569745E1
-9.316131558632966
-7.020312317593605
-5.719830960939378
-5.606056521961594
-6.520119958021396
-8.214712322398748
-1.0595753972341862E1
-1.3756156793978443E1
-1.7723818117351485E1
-2.20796689831663E1
-2.5799023637300134E1
-2.758276356130941E1
-2.6548873804114127E1
-2.278993763284479E1
-1.7358642664101357E1
-1.1700562969393166E1
-6.96982674815183
-3.6665636627562908
-1.7028073267307464
-6.980130760196637E-1
-2.5253082701253415E-1
-8.06303213531237E-2
-2.2719858701899166E-2
-5.649774552521383E-3
-1.2398591549798515E-3
-2.4011985068289718E-4
-4.103907982605442E-5
-6.189857932569123E-6
-8.239049331827891E-7
-9.678026312460574E-8
-1.003251288412639E-8
-9.17795376110548E-10
-7.40960754325316E-11
-5.279073906308782E-12
-3.3192003812856814E-13
-1.841714864259306E-14
-9.018296423079208E-16
-3.8970843847504043E-17
-1.4861693633830301E-18
-5.0016118982625835E-20
-1.4854733516796538E-21
-3.8934350272904436E-23
-9.005631842863633E-25
-1.838267191952923E-26
-3.3114353032037596E-28
-5.264257242021256E-30
-7.385350693604987E-32
-9.143623445899324E-34
-9.990304674378782E-36
-9.632795139070353E-38
-8.196701241532054E-40
-6.155156195657503E-42
-4.0789862478827764E-44
-2.3854954612242555E-46
-1.231170323648605E-48
-5.60752054291936E-51
-2.2539111837570237E-53
-7.994952987480677E-56
-2.5026966985938016E-58
-6.91375073595226E-61
-1.685514159618974E-63
-3.626304621390257E-66
-6.885085728776327E-69
-1.1536328428883145E-71
-1.7058430147889345E-74
-2.2259925267275503E-77
-2.5634304159024047E-80
-2.6051489230005585E-83
-2.3364514818302263E-86
-1.8492437938351653E-89
-1.2916497472510223E-92
-7.961750197585861E-96
-4.330973455542278E-99
-2.079101478065454E-102
-8.808035228287902E-106
-3.293029257813196E-109
-1.0864889814314157E-112
-3.1635030234389783E-116
-8.12876132367904E-120
-1.8432900582590183E-123
-3.688724158537418E-127
-6.514361722891398E-131
-1.0152681227004388E-134
-1.3963774330640445E-138
-1.694876597995414E-142
-1.815459376802208E-146
-1.7161220770027445E-150
-1.4316043579299548E-154
-1.0539282258955915E-158
-6.847187970593587E-163
-3.92578630430114E-167
-1.9863430326438934E-171
-8.869416260676922E-176
-3.495014764254886E-180
-1.215391465113436E-184
-3.7298944349867966E-189
-1.0101598178058282E-193
-2.414331098342048E-198
-5.092332564669347E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:9>
-4.096169040222265E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:8>
-9.11650562956879E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:7>
-1.7905734140671284E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:6>
-3.103623653284721E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:5>
-4.7474365369781556E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:4>
-6.408589831778485E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:3>
-7.634471506897163E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:2>
-8.026175919706941E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:1>
-7.446489201750741E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:0>
-6.096880001603457E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:110>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:9>
-3.497602898667905E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:8>
-1.0945195351588105E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:7>
-1.1053282572499487E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:109>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:6>
-2.565665471293403E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:108>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:5>
-2.5808295072178794E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:107>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:4>
-1.3003461657688725E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:106>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:3>
-3.800116077469841E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:105>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:2>
-6.1000562377041526E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:104>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:1>
-1.1800026024608228E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:103>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomialCoefficients:0>
-1.2800035164615406E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:195>
-1.909092315055977E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:194>
-9.051435435246838E-200
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:193>
-3.78722559918526E-195
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:192>
-1.3984214734622612E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:191>
-4.556886188693805E-186
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:190>
-1.310422886584193E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:189>
-3.3255841892407257E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:188>
-7.447964771740872E-173
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:187>
-1.4720429125885925E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:186>
-2.5675358554290595E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:185>
-3.952080239583004E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:184>
-5.368440939882099E-156
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:183>
-6.435522240306975E-152
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:182>
-6.808204638551723E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:181>
-6.356156715897808E-144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:180>
-5.236845745524715E-140
-
-> <joelib2.feature.types.atomlabel.AtomElectronAffinity>
-atom label
-versionID -1588025693
-64-bit floating point IEEE 754
-double
-13
--1.2630000114440918
--1.2630000114440918
--1.2630000114440918
--1.2630000114440918
--1.2630000114440918
--1.2630000114440918
--1.2630000114440918
--1.4609999656677246
--1.2630000114440918
--1.4609999656677246
--1.2630000114440918
--1.4609999656677246
--1.4609999656677246
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:179>
-3.807659955357681E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:178>
-2.443203946756151E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:177>
-1.3834850666115155E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:176>
-6.913570883061725E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:175>
-3.048902622643424E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:174>
-1.1865823323236115E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:173>
-4.075354487793149E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:172>
-1.235225061068325E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:171>
-3.3039996097191234E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:170>
-7.799146353989082E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:169>
-1.624678160827972E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:168>
-2.986763290920746E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:167>
-4.8455988436301E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:166>
-6.937568732538409E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:165>
-8.765573393660982E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:164>
-9.773869853396509E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:163>
-9.617583440804577E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:162>
-8.351770730527532E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:161>
-6.4003592928123E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:160>
-4.3285589328990276E-73
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:159>
-2.583422899943317E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:158>
-1.3606952378335664E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:157>
-6.324692487066695E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:156>
-2.594365461371987E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:155>
-9.391524226895621E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:154>
-3.0002276013438E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:153>
-8.458347252209719E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:152>
-2.104408316130391E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:151>
-4.62048641423406E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:150>
-8.95279366916575E-48
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:149>
-1.530885266698377E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:148>
-2.3101485160534084E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:147>
-3.076453450757947E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:146>
-3.615546782110233E-39
-
-> <joelib2.feature.types.atomlabel.AtomIsElectronegative>
-atom label
-versionID -733825586
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-1
-0
-1
-0
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:145>
-3.749823376367707E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:144>
-3.4321070765734783E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:143>
-2.7721966544520234E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:142>
-1.9760613834552337E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:141>
-1.2430540619619082E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:140>
-6.900694364503849E-28
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:139>
-3.3807165377541414E-26
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:138>
-1.4616315646645201E-24
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:137>
-5.576738214907578E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:136>
-1.877741448676435E-21
-
-> <joelib2.feature.types.atomlabel.AtomIsAlphaBetaUnsaturated>
-atom label
-versionID -1718419643
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-1
-1
-0
-0
-1
-1
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:135>
-5.579618650815373E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:134>
-1.4631418465416097E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:133>
-3.385957756294327E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:132>
-6.914962499285065E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:131>
-1.246267623445846E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:130>
-1.982193218403374E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:195>
-1.7233676518413914E-203
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:194>
-8.170588095507326E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:193>
-3.4185496182960685E-194
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInTerminalCarbon>
-joelib2.feature.types.atomlabel.AtomInTerminalCarbon
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:192>
-1.2622449722798064E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:191>
-4.112998981808787E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:190>
-1.182733084013755E-180
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative>
-joelib2.feature.types.atomlabel.AtomIsElectronegative
-7
-8.0
-0.0
-4.0
-0.0
-4.0
-0.0
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:129>
-2.7822352519685927E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:128>
-3.446314456186832E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:127>
-3.7672907939261403E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:126>
-3.63426487452562E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:125>
-3.0939778390000266E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:124>
-2.3245078144406985E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:189>
-3.0014290343774468E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:123>
-1.5411964930169142E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:188>
-6.721753844864502E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:122>
-9.017750255691471E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:187>
-1.3284656211755618E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:121>
-4.6564139813596244E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:186>
-2.3170277034822478E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:120>
-2.1218669848380747E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:185>
-3.566361179147747E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:184>
-4.844317639020882E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:183>
-5.8070169103828345E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:182>
-6.143088336189667E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:181>
-5.735002623546264E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:180>
-4.724911432960416E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:119>
-8.532924757741887E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:118>
-3.028244007605799E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:117>
-9.48411926428839E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:116>
-2.621297640519993E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:115>
-6.393649966993381E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:114>
-1.3762412339590888E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:179>
-3.435317757410565E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:113>
-2.614288213772827E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:178>
-2.204211922717581E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:112>
-4.382536622178739E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:177>
-1.2481103105438432E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:111>
-6.483519668291223E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:176>
-6.2368569827901065E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:110>
-8.464655763941322E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:175>
-2.7503742330351254E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:174>
-1.0703627501769912E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:173>
-3.676066622530408E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:172>
-1.1141635627664957E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:171>
-2.980078606983105E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:170>
-7.034280448130124E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:109>
-9.752612290047724E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:108>
-9.916212100473402E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:107>
-8.897824699011847E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:106>
-7.045877248901161E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:105>
-4.9237896384819113E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:104>
-3.0365266506825245E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:169>
-1.465294195402125E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:103>
-1.6526005538958344E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:168>
-2.69366243692603E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:102>
-7.937283282179684E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:167>
-4.369932229058401E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:101>
-3.364256166262477E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:166>
-6.256326774071286E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsElectronegative:100>
-1.258402081107439E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:165>
-7.904553397004867E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:164>
-8.813500665600262E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:163>
-8.67226892020243E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:162>
-7.530611136655117E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:161>
-5.770864785910192E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:160>
-3.9026963837252894E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:159>
-2.329173412906682E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:158>
-1.2267387190664083E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:157>
-5.7018463843668946E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:156>
-2.338794926811647E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:155>
-8.466072132021293E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:154>
-2.7044874874317777E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:153>
-7.62432111635042E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:152>
-1.8968394483425715E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:151>
-4.1645986836220705E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:150>
-8.069171255558161E-47
-
-> <joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount>
-atom label
-versionID 594853679
-32-bit integer
-int
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:149>
-1.379742045228396E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:148>
-2.0819967907180972E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:147>
-2.772524569158767E-40
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsHeteroatom>
-joelib2.feature.types.atomlabel.AtomIsHeteroatom
-197
-2.0157019199902687E-40
-2.321399817383495E-38
-2.3593196054516106E-36
-2.1161029932271595E-34
-1.6749429554979555E-32
-1.1699746014974385E-30
-7.212171435141122E-29
-3.9234565120845944E-27
-1.8835833342118002E-25
-7.980204659668411E-24
-2.9837086529715335E-22
-9.844915488887919E-21
-2.8666902229696003E-19
-7.366526106531346E-18
-1.67054390266232E-16
-3.3432299526432888E-15
-5.904563517140822E-14
-9.202854224254402E-13
-1.2658157085640694E-11
-1.53649663431115E-10
-1.645909454271805E-9
-1.555942203124595E-8
-1.298058232038892E-7
-9.556702904028434E-7
-6.209193418600392E-6
-3.5602089382521095E-5
-1.8014780635612255E-4
-8.044437174570601E-4
-3.170118850928124E-3
-1.1024746679043053E-2
-3.3835678372158125E-2
-9.164195620373511E-2
-2.1904180440962578E-1
-4.6203285576818265E-1
-8.600662497133714E-1
-1.412876317498653
-2.0482812041717002
-2.6205244020734804
-2.9586938623172143
-2.947983494742576
-2.5921686788447715
-2.0114751149546417
-1.3774608479269945
-8.32447890988866E-1
-4.439642961829059E-1
-2.089547401462006E-1
-8.678998314639445E-2
-3.181267397422019E-2
-1.0290676827078847E-2
-2.9376557348074804E-3
-7.400670632724596E-4
-1.6453397055851468E-4
-3.228556257116446E-5
-5.625347247076046E-6
-1.1220988277082825E-6
-1.8762170965535177E-6
-1.0224152209279783E-5
-5.2244725833175075E-5
-2.3590092206749518E-4
-9.400295158544641E-4
-3.305725343629662E-3
-1.025900495392376E-2
-2.8096802789948253E-2
-6.790812874389213E-2
-1.4484377701812995E-1
-2.726410367648814E-1
-4.5289369869370877E-1
-6.639211669690069E-1
-8.589308693966695E-1
-9.807253574607553E-1
-9.885350519992304E-1
-8.805204241043662E-1
-6.96036166493327E-1
-4.9669947142172477E-1
-3.408512130433963E-1
-2.67317608276294E-1
-2.920929984443239E-1
-4.0996519507792695E-1
-5.937263333254466E-1
-7.937170404127832E-1
-9.470892899418087E-1
-1.0000740171655165
-9.325610810144359E-1
-7.675483527057391E-1
-5.575249352281781E-1
-3.573881204591476E-1
-2.0217623330679518E-1
-1.0093307768478652E-1
-4.446826427728974E-2
-1.7289404895085386E-2
-5.9323006478676586E-3
-1.796308494939022E-3
-4.8006191928980167E-4
-1.1358540328280844E-4
-2.605416393069938E-5
-1.8457371869261722E-5
-7.127978537693052E-5
-3.1119288358518403E-4
-1.210108379414788E-3
-4.153967806269854E-3
-1.258402081107439E-2
-3.364256166262477E-2
-7.937283282179684E-2
-1.6526005538958344E-1
-3.0365266506825245E-1
-4.9237896384819113E-1
-7.045877248901161E-1
-8.897824699011847E-1
-9.916212100473402E-1
-9.752612290047724E-1
-8.464655763941322E-1
-6.483519668291223E-1
-4.382536622178739E-1
-2.614288213772827E-1
-1.3762412339590888E-1
-6.393649966993381E-2
-2.621297640519993E-2
-9.48411926428839E-3
-3.028244007605799E-3
-8.532924757741887E-4
-2.1218669848380747E-4
-4.6564139813596244E-5
-9.017750255691471E-6
-1.5411964930169142E-6
-2.3245078144406985E-7
-3.0939778390000266E-8
-3.63426487452562E-9
-3.7672907939261403E-10
-3.446314456186832E-11
-2.7822352519685927E-12
-1.982193218403374E-13
-1.246267623445846E-14
-6.914962499285065E-16
-3.385957756294327E-17
-1.4631418465416097E-18
-5.579618650815373E-20
-1.877741448676435E-21
-5.576738214907578E-23
-1.4616315646645201E-24
-3.3807165377541414E-26
-6.900694364503849E-28
-1.2430540619619082E-29
-1.9760613834552337E-31
-2.7721966544520234E-33
-3.4321070765734783E-35
-3.749823376367707E-37
-3.615546782110233E-39
-3.076453450757947E-41
-2.3101485160534084E-43
-1.530885266698377E-45
-8.95279366916575E-48
-4.62048641423406E-50
-2.104408316130391E-52
-8.458347252209719E-55
-3.0002276013438E-57
-9.391524226895621E-60
-2.594365461371987E-62
-6.324692487066695E-65
-1.3606952378335664E-67
-2.583422899943317E-70
-4.3285589328990276E-73
-6.4003592928123E-76
-8.351770730527532E-79
-9.617583440804577E-82
-9.773869853396509E-85
-8.765573393660982E-88
-6.937568732538409E-91
-4.8455988436301E-94
-2.986763290920746E-97
-1.624678160827972E-100
-7.799146353989082E-104
-3.3039996097191234E-107
-1.235225061068325E-110
-4.075354487793149E-114
-1.1865823323236115E-117
-3.048902622643424E-121
-6.913570883061725E-125
-1.3834850666115155E-128
-2.443203946756151E-132
-3.807659955357681E-136
-5.236845745524715E-140
-6.356156715897808E-144
-6.808204638551723E-148
-6.435522240306975E-152
-5.368440939882099E-156
-3.952080239583004E-160
-2.5675358554290595E-164
-1.4720429125885925E-168
-7.447964771740872E-173
-3.3255841892407257E-177
-1.310422886584193E-181
-4.556886188693805E-186
-1.3984214734622612E-190
-3.78722559918526E-195
-9.051435435246838E-200
-1.909092315055977E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:146>
-3.258246533497189E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:145>
-3.3791359998591426E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:144>
-3.092719917163154E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:143>
-2.4979785344228387E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:142>
-1.780532903855579E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:141>
-1.1200166947246E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:140>
-6.2174482544748755E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:139>
-3.0458818538236545E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:138>
-1.316822135813751E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:137>
-5.024054872759531E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:136>
-1.6915888764244258E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:135>
-5.0263005980642855E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:134>
-1.3179996239261458E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:133>
-3.0499681608704826E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:132>
-6.2285723909217474E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:131>
-1.1225221484312949E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:130>
-1.7853136028519898E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:129>
-2.5058051873168676E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:128>
-3.1037968813914377E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:127>
-3.392754905546217E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:126>
-3.2728409704995986E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:125>
-2.7861889835171065E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:124>
-2.0931943292714175E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:123>
-1.3877842623272472E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:122>
-8.119850483457856E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:121>
-4.192646428788563E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:120>
-1.9104844495208286E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:119>
-7.68273188466163E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:118>
-2.726518226880917E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:117>
-8.539431245889068E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:116>
-2.3604331069512663E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:115>
-5.758710196768313E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:114>
-1.240184139584053
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:113>
-2.358233409795397
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:112>
-3.961403425504538
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:111>
-5.884514089933598
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:110>
-7.745116763457314
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:109>
-9.066829457629655
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:108>
-9.508343521947362
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ElectrogeometricalState>
-joelib2.feature.types.ElectrogeometricalState
-13
-4.7309635259817755
-4.630302660459171
-2.2775452522835815
-2.1381203505940376
-2.051893366613891
-2.0329436013672812
-1.960227552593857
-1.7904157103646097
-1.1847051720638841
-1.0305290180116293
-9.877179772245575E-1
-8.309474238837443E-1
-5.203550552246435E-1
-
-> <joelib2.feature.types.atomlabel.AtomInAcceptor>
-atom label
-versionID -646670400
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-1
-0
-1
-0
-1
-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:107>
-9.047758189132109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:106>
-7.976559702141257
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:105>
-6.704102946694408
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:104>
-5.530738646515759
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:103>
-4.5608211518889705
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:102>
-3.7903199600455197
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:101>
-3.259318348955992
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:100>
-3.1306859703555876
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:9>
-1.34482347280229E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:8>
-2.0101417043593614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:7>
-2.1601782762588875E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:6>
-2.6878990715692863E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:5>
-3.149982946783811E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:4>
-3.739579650201986E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:3>
-4.3854902099953935E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:2>
-4.6120053350444074E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:1>
-5.453136076780826E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomPartialCharge:0>
-6.256265605222116E-1
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.CharacteristicPolynomialCoefficients>
-joelib2.feature.types.CharacteristicPolynomialCoefficients
-197
-2.672556116004942E-8
-3.264356132090267E-7
-3.5186933708199035E-6
-3.347175641702657E-5
-2.8098864609847466E-4
-2.0816716652878385E-3
-1.3609710266276127E-2
-7.852333172966496E-2
-3.998174516593604E-1
-1.7965444414825729
-7.124056790088725
-2.4930441551398463E1
-7.699202776708428E1
-2.09833456748679E2
-5.0468093864986724E2
-1.0712041804153487E3
-2.0065075829585471E3
-3.316824873400636E3
-4.838574893368274E3
-6.229104021870375E3
-7.076962405878911E3
-7.095473470963357E3
-6.278111652626496E3
-4.902184152562207E3
-3.3780102913860233E3
-2.054104794040445E3
-1.1017456579944396E3
-5.190504321628243E2
-2.0614635070026782E2
-3.850486317752676E1
--1.0264766443425937E2
--3.414433140018513E2
--8.322015294148794E2
--1.7590882250539548E3
--3.275761691026968E3
--5.383608205367118E3
--7.812372892989975E3
--1.0017478868981367E4
--1.1368396632917194E4
--1.1459509588912773E4
--1.0341175419390633E4
--8.49204101624936E3
--6.543417566694095E3
--4.954910038640604E3
--3.8558131729467877E3
--3.113082037971686E3
--2.5191262833565484E3
--1.9452625599349421E3
--1.381111781540866E3
--8.836758510655138E2
--5.088237341101242E2
--2.7929022513014417E2
--1.983117322486679E2
--2.885014214800463E2
--6.292963715328141E2
--1.366680265051903E3
--2.6677542568530725E3
--4.607361520039738E3
--7.024675074950674E3
--9.45223929758947E3
--1.1224301191230703E4
--1.1762442484981255E4
--1.087799762242171E4
--8.877968577064761E3
--6.394276884099272E3
--4.0642691650399256E3
--2.279747121468856E3
--1.1285065346415538E3
--4.929860732879529E2
--1.900544530459589E2
--6.465881741228254E1
--1.9407081270662736E1
--5.111233714584531
--1.0582065262608373
-3.171865822479555E-1
-1.906065010628884
-5.935687354822951
-1.5972529246356375E1
-3.788898447873685E1
-7.931225480447812E1
-1.4651412376863348E2
-2.388536087336986E2
-3.4363493442602686E2
-4.362907437193419E2
-4.888412879382464E2
-4.8336249528356484E2
-4.2178507685263537E2
-3.2480496532118593E2
-2.2073301697665332E2
-1.323808388010646E2
-7.006419678701144E1
-3.2725052840481325E1
-1.3488937893230965E1
-4.906686869114199
-1.5751144711277785
-4.462200591256701E-1
-1.1155762172615508E-1
-2.4612889076863865E-2
-4.792246309734788E-3
-8.234341199989802E-4
-1.2486242786756543E-4
-1.6708900840700785E-5
-1.9732275841070426E-6
-2.0564571465020667E-7
-1.8913649631598925E-8
-1.5351266286629783E-9
-1.0995785528538493E-10
-6.950587346930237E-12
-3.877304776775544E-13
-1.908761052241786E-14
-8.292517163281447E-16
-3.179321032851601E-17
-1.0757109190541605E-18
-3.211958760448315E-20
-8.463646850423217E-22
-1.9681504645374845E-23
-4.03898508973125E-25
-7.314748399511049E-27
-1.1690678705869417E-28
-1.6488959342895792E-30
-2.052390326774943E-32
-2.254446122156387E-34
-2.1854101321093162E-36
-1.8695592504713244E-38
-1.4114279210163015E-40
-9.403539760103809E-43
-5.5288806577907976E-45
-2.8687734700805867E-47
-1.313616170652061E-49
-5.308281013377893E-52
-1.893008287679692E-54
-5.957503616336214E-57
-1.654585841605487E-59
-4.055341972202743E-62
-8.771600651952257E-65
-1.6743390626460824E-67
-2.8204678760198432E-70
-4.192876741073629E-73
-5.500678004180374E-76
-6.368447025824672E-79
-6.506748906699776E-82
-5.866887286459107E-85
-4.6683631407390465E-88
-3.2781944287050264E-91
-2.0315053673456063E-94
-1.1110009494321893E-97
-5.3619662470716474E-101
-2.2837413285574663E-104
-8.583866142820633E-108
-2.847292942444537E-111
-8.33478797410106E-115
-2.1531294986754496E-118
-4.908614605784418E-122
-9.875541295649246E-126
-1.7533801000590667E-129
-2.7472895033803597E-133
-3.798795983997408E-137
-4.635543953406066E-141
-4.9919316030219504E-145
-4.744055256930303E-149
-3.978726085744398E-153
-2.9447710402184697E-157
-1.9234115313004413E-161
-1.1086796782408577E-165
-5.639662938163808E-170
-2.5317067516990966E-174
-1.0029674546355705E-178
-3.5064969989813234E-183
-1.0818655508634365E-187
-2.9456849938429578E-192
-7.078031683913229E-197
-1.5009004650532184E-201
-2.808694292448851E-206
-4.638421820375706E-211
-6.760038979121463E-216
-8.694434678966215E-221
-9.868398704337253E-226
-9.884739214489651E-231
-8.737696067228455E-236
-6.816192420019373E-241
-4.692453089328597E-246
-2.8508293877754284E-251
-1.5284657246385918E-256
-7.231915968530995E-262
-3.0197029823769274E-267
-1.1127260985499503E-272
-3.618474451480681E-278
-1.0384269162174938E-283
-2.6299019212643992E-289
-5.877821022994983E-295
-1.159328075030358E-300
-2.0179459897733155E-306
-3.09974460514E-312
-4.20286E-318
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:99>
--1.0190268793877543E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:98>
--4.972162656284314E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:97>
--1.2073694771612545E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:96>
-1.2188322225883594E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:95>
-2.5085456693349093E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:94>
-2.7406042993788324E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:93>
-1.7285233169068033E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:92>
--1.1635100117165146E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:91>
--7.267631699222003E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:90>
--1.870711020474274E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:89>
--3.797267155779998E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:88>
--6.680966507147899E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:87>
--1.0480712974676128E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:86>
--1.4856383519627599E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:85>
--1.9209997419025188E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:84>
--2.2830806810983885E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:83>
--2.5060823661178243E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:82>
--2.543075276634315E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:81>
--2.3782541133208955E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:80>
--2.0376370227508508E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:79>
--1.5897842597645374E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:78>
--1.1285726599942436E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:77>
--7.438363330322754E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:76>
--4.972281473948482E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:75>
--4.1494240746985393E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:74>
--4.923430467769845E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:73>
--6.975904822442234E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:72>
--9.705612974476021E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:71>
--1.2278671597956386E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:70>
--1.3861836789332945E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:69>
--1.3998832246780721E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:68>
--1.2906318805747596E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:67>
--1.1457788826497763E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:66>
--1.081081716932984E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:65>
--1.1848177585739691E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:64>
--1.46963561420468E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:63>
--1.8555578755682637E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:62>
--2.1970508241193923E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:61>
--2.3477155311302734E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:60>
--2.2312653563724887E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:59>
--1.876397976062049E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:58>
--1.3937841530556579E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:57>
--9.138048334157642E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:56>
--5.282596363371674E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:55>
--2.676084481699654E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:54>
--1.1343747695423091E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:53>
--2.4431324961103513E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:52>
-4.402202266802485E4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:51>
-1.31696113790769E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:50>
-2.7014763165031234E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:49>
-4.7615341276737093E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:48>
-7.420649476921574E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:47>
-1.0334287857592802E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:46>
-1.306157852249999E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:45>
-1.54192648596119E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:44>
-1.778014032947194E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:43>
-2.098155171210911E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:42>
-2.5724680181635865E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:41>
-3.178970986668875E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:40>
-3.7695796876220144E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:39>
-4.1236884110117047E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:38>
-4.066905621344467E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:37>
-3.574416795929212E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:36>
-2.7846077154267393E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:35>
-1.918161988312256E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:34>
-1.1671808653559515E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:33>
-6.276228752778212E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:32>
-3.006604214050283E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:31>
-1.3806227575198424E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:30>
-9.366537362855402E4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAxial>
-joelib2.feature.types.atomlabel.AtomIsAxial
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomInDonAcc>
-joelib2.feature.types.atomlabel.AtomInDonAcc
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:29>
-1.616610667908501E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:28>
-4.020436030432711E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:27>
-9.527678254318223E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:26>
-2.0097607732655515E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:25>
-3.7446638725572457E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:24>
-6.157958419632228E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:23>
-8.93672383734433E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:22>
-1.1445468948810121E7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:21>
-1.2936062015656076E7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:20>
-1.290279463067976E7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:19>
-1.13573935347805E7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:18>
-8.822400258302057E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:17>
-6.047947784814331E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:16>
-3.6588322800819455E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:15>
-1.9533954153922645E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:14>
-9.203457672790278E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:13>
-3.826705738497799E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:12>
-1.404146135690586E5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:11>
-4.5468721591122114E4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.CharacteristicPolynomial:10>
-1.2993506599288065E4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsPolarHydrogen>
-joelib2.feature.types.atomlabel.AtomIsPolarHydrogen
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:9>
-1.4532959071622797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:8>
-1.5278662228693965E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:7>
-1.6187411549721797E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:6>
-1.75969577694941E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:5>
-3.05329880123951E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:4>
-3.0736891510075914E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:3>
-9.991618216264953E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:2>
-1.007176296389558
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:1>
-1.0521713524150003
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsOxygen:0>
-1.0576947141836663
-
-> <joelib2.feature.types.GraphPotentials>
-13
-1.2732614507931683
-1.3369293720674365
-1.56642287609095
-1.550944232906243
-1.3323815780967057
-1.2722770798038325
-1.3490000825665087
-1.2665579018391848
-1.2873069521194436
-8.111017560707247E-1
-8.696984608819176E-1
-8.329787526831592E-1
-8.329787526831591E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:9>
-1.1460184337605352E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:8>
-2.550573233924678E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:7>
-5.009532351720123E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:6>
-8.682999315144333E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:5>
-1.3281757336256001E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:4>
-1.7928935671463674E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:3>
-2.135829939649109E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:2>
-2.245391242539629E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:1>
-2.0831981068156264E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.IntrinsicState:0>
-1.7056201310347248E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:99>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:98>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:97>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:96>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:95>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:94>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:93>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:92>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:91>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:90>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:89>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:88>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:87>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:86>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:85>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:84>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:83>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:82>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:81>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:80>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:79>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:78>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:77>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:76>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:75>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:74>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:73>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:72>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:71>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:70>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:2>
-2.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarboxylOxygen:0>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:69>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:68>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:67>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:66>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:65>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:64>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:63>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:62>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:61>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:60>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomExplicitHydrogenCount:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:59>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:58>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:57>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:56>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:55>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:54>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:53>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:52>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:51>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:50>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsAntiClockwise>
-joelib2.feature.types.atomlabel.AtomIsAntiClockwise
-197
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:49>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:48>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:47>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:46>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:45>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:44>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:43>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:42>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:41>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:40>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:39>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:38>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:37>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:36>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:35>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:34>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:33>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:32>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:31>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:30>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:29>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:28>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:27>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.CharacteristicPolynomial>
-joelib2.feature.types.CharacteristicPolynomial
-7
-5.733156078999084E7
-2.6246434544742186E7
-8.081108902983708E6
--2.260369450333501E6
--4.715914104487336E6
--3.0355092916453136E6
--2.4863454056654316E6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:26>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:25>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:24>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:23>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:22>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:21>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:20>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:19>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:18>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:17>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:16>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:15>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:14>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:13>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:12>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:11>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:10>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:9>
-1.0637030387480593E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:8>
-2.367368666382156E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:7>
-4.649696264478182E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:6>
-8.059284122750583E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:5>
-1.2327685407634682E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:4>
-1.664101503668403E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:3>
-1.9823999438305044E-7
-
-> <joelib2.feature.types.DistanceMatrix>
-13 13
-0
-1
-2
-3
-2
-1
-3
-4
-5
-6
-6
-4
-4
-1
-0
-1
-2
-3
-2
-2
-3
-4
-5
-5
-3
-3
-2
-1
-0
-1
-2
-3
-1
-2
-3
-4
-4
-2
-2
-3
-2
-1
-0
-1
-2
-2
-1
-2
-3
-3
-3
-3
-2
-3
-2
-1
-0
-1
-3
-2
-3
-4
-4
-4
-4
-1
-2
-3
-2
-1
-0
-4
-3
-4
-5
-5
-5
-5
-3
-2
-1
-2
-3
-4
-0
-3
-4
-5
-5
-1
-1
-4
-3
-2
-1
-2
-3
-3
-0
-1
-2
-2
-4
-4
-5
-4
-3
-2
-3
-4
-4
-1
-0
-1
-1
-5
-5
-6
-5
-4
-3
-4
-5
-5
-2
-1
-0
-2
-6
-6
-6
-5
-4
-3
-4
-5
-5
-2
-1
-2
-0
-6
-6
-4
-3
-2
-3
-4
-5
-1
-4
-5
-6
-6
-0
-2
-4
-3
-2
-3
-4
-5
-1
-4
-5
-6
-6
-2
-0
-
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:2>
-2.0840874296791845E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:1>
-1.933542779344543E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:0>
-1.5830871728977827E-10
-
-> <joelib2.feature.types.atomlabel.AtomIsHeteroatom>
-atom label
-versionID 831132505
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-1
-0
-1
-0
-1
-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsClockwise>
-joelib2.feature.types.atomlabel.AtomIsClockwise
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum:6>
-8.4E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum:5>
-2.24E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum:4>
-3.0E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum:3>
-3.68E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum:2>
-3.88E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:196>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum:1>
-3.28E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:195>
-1.7950393180679253E-203
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum:0>
-3.14E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:194>
-8.510341084435843E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:99>
--3.8099996659905586E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:193>
-3.5606817454112524E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:98>
--6.683407664235509E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:192>
-1.3147177928911145E-189
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:97>
--1.0268428071235665E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:191>
-4.2839571077975604E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:96>
--1.3900085019644545E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:190>
-1.2318870168643258E-180
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:95>
--1.6599162082819485E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:94>
--1.7493273030664144E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:93>
--1.6274772502875967E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:92>
--1.337698232790329E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:91>
--9.734738833429847E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:90>
--6.302654040704685E-2
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.CharacteristicPolynomialCoefficients>
-joelib2.feature.types.CharacteristicPolynomialCoefficients
-1.546173611111111E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:189>
-3.1261501479398066E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:188>
-7.001030652990391E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:187>
-1.3836534043482478E-167
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:186>
-2.4132696085246268E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:185>
-3.7144760476068904E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:184>
-5.045479797983518E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:89>
--3.648439079976225E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:183>
-6.048122402590287E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:88>
--1.8178321222564547E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:182>
-6.398112365595135E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:87>
--4.504725510942485E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:181>
-5.97305267950168E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:86>
-9.80042342543764E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:180>
-4.9210073977664155E-139
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:85>
-2.900716491109913E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:84>
-5.408010107015877E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:83>
-8.153555050954804E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:82>
-1.0445629234323034E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:81>
-1.1573352705558215E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:80>
-1.1190334540939462E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:179>
-3.57787267739772E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:178>
-2.2956672375070414E-131
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:177>
-1.299888739816853E-127
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:176>
-6.495560289068835E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:175>
-2.864443400293253E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:174>
-1.1147489278832877E-116
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:79>
-9.513014706082974E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:173>
-3.828486079023253E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:78>
-7.211477169104327E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:172>
-1.1603533811154602E-109
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:77>
-5.100545602147379E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:171>
-3.1036065712965753E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:76>
-3.856404838288346E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:170>
-7.325820011660353E-103
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:75>
-3.889694025502416E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:74>
-5.324902318900829E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:73>
-7.967074750663E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:72>
-1.1240020620016393E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:71>
-1.4221328925872584E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:70>
-1.589192746900141E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:169>
-1.5260157523354758E-99
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:168>
-2.8052720191395297E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:167>
-4.550971691282145E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:166>
-6.515480945554198E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:165>
-8.23193656083464E-87
-
-> <joelib2.feature.types.count.AliphaticOHGroups>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:164>
-9.178479486230132E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:69>
-1.5527478416883408E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:163>
-9.031349708673783E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:68>
-1.2973163177499983E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:162>
-7.842377933761793E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:67>
-8.592335999011744E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:161>
-6.00974530662911E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:66>
-2.9603340856094878E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:160>
-4.064223261081846E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:65>
--3.389929971292798E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:64>
--9.937803718341243E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:63>
--1.5955878822493194E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:62>
--2.044220884391074E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:61>
--2.2428681730310301E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:60>
--2.150590751052296E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen>
-joelib2.feature.types.atomlabel.AtomIsNitrogen
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:159>
-2.425561207212789E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:158>
-1.277497650584743E-66
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:157>
-5.937739944841947E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:156>
-2.4355408969516743E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:155>
-8.816229175710996E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:154>
-2.8163297732369517E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:59>
--1.8139045316553398E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:153>
-7.939576409099441E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:58>
--1.3487107825253353E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:152>
-1.9752603665815422E-51
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:57>
--8.847970333237949E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:151>
-4.3367517030732016E-49
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:56>
--5.127604209788366E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:150>
-8.402682553106217E-47
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:55>
--2.643517684993544E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:54>
--1.271853649214999E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:53>
--7.371797014319328E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:52>
--8.460374497249502E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:51>
--1.577189485388066E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:50>
--3.0263612263268236E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsHydrogen>
-joelib2.feature.types.atomlabel.AtomIsHydrogen
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:149>
-1.436761050989292E-44
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:148>
-2.168025204438286E-42
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:147>
-2.8870698956092742E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:146>
-3.3928406320456927E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:145>
-3.518704639803598E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:144>
-3.2204410786460415E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:49>
--5.234748598187882E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:143>
-2.601124217596334E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:48>
--7.962408013862333E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:142>
-1.8540439221288966E-30
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:47>
--1.0520343831480088E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:141>
-1.166251284122429E-28
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:46>
--1.1789739054341966E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:140>
-6.474070768970639E-27
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:45>
--1.0476078144066614E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:44>
--5.521521054481974E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:43>
-3.450988986172214E-2
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomIsOxygen>
-joelib2.feature.types.atomlabel.AtomIsOxygen
-197
-2.0157019199902687E-40
-2.321399817383495E-38
-2.3593196054516106E-36
-2.1161029932271595E-34
-1.6749429554979555E-32
-1.1699746014974385E-30
-7.212171435141122E-29
-3.9234565120845944E-27
-1.8835833342118002E-25
-7.980204659668411E-24
-2.9837086529715335E-22
-9.844915488887919E-21
-2.8666902229696003E-19
-7.366526106531346E-18
-1.67054390266232E-16
-3.3432299526432888E-15
-5.904563517140822E-14
-9.202854224254402E-13
-1.2658157085640694E-11
-1.53649663431115E-10
-1.645909454271805E-9
-1.555942203124595E-8
-1.298058232038892E-7
-9.556702904028434E-7
-6.209193418600392E-6
-3.5602089382521095E-5
-1.8014780635612255E-4
-8.044437174570601E-4
-3.170118850928124E-3
-1.1024746679043053E-2
-3.3835678372158125E-2
-9.164195620373511E-2
-2.1904180440962578E-1
-4.6203285576818265E-1
-8.600662497133714E-1
-1.412876317498653
-2.0482812041717002
-2.6205244020734804
-2.9586938623172143
-2.947983494742576
-2.5921686788447715
-2.0114751149546417
-1.3774608479269945
-8.32447890988866E-1
-4.439642961829059E-1
-2.089547401462006E-1
-8.678998314639445E-2
-3.181267397422019E-2
-1.0290676827078847E-2
-2.9376557348074804E-3
-7.400670632724596E-4
-1.6453397055851468E-4
-3.228556257116446E-5
-5.625347247076046E-6
-1.1220988277082825E-6
-1.8762170965535177E-6
-1.0224152209279783E-5
-5.2244725833175075E-5
-2.3590092206749518E-4
-9.400295158544641E-4
-3.305725343629662E-3
-1.025900495392376E-2
-2.8096802789948253E-2
-6.790812874389213E-2
-1.4484377701812995E-1
-2.726410367648814E-1
-4.5289369869370877E-1
-6.639211669690069E-1
-8.589308693966695E-1
-9.807253574607553E-1
-9.885350519992304E-1
-8.805204241043662E-1
-6.96036166493327E-1
-4.9669947142172477E-1
-3.408512130433963E-1
-2.67317608276294E-1
-2.920929984443239E-1
-4.0996519507792695E-1
-5.937263333254466E-1
-7.937170404127832E-1
-9.470892899418087E-1
-1.0000740171655165
-9.325610810144359E-1
-7.675483527057391E-1
-5.575249352281781E-1
-3.573881204591476E-1
-2.0217623330679518E-1
-1.0093307768478652E-1
-4.446826427728974E-2
-1.7289404895085386E-2
-5.9323006478676586E-3
-1.796308494939022E-3
-4.8006191928980167E-4
-1.1358540328280844E-4
-2.605416393069938E-5
-1.8457371869261722E-5
-7.127978537693052E-5
-3.1119288358518403E-4
-1.210108379414788E-3
-4.153967806269854E-3
-1.258402081107439E-2
-3.364256166262477E-2
-7.937283282179684E-2
-1.6526005538958344E-1
-3.0365266506825245E-1
-4.9237896384819113E-1
-7.045877248901161E-1
-8.897824699011847E-1
-9.916212100473402E-1
-9.752612290047724E-1
-8.464655763941322E-1
-6.483519668291223E-1
-4.382536622178739E-1
-2.614288213772827E-1
-1.3762412339590888E-1
-6.393649966993381E-2
-2.621297640519993E-2
-9.48411926428839E-3
-3.028244007605799E-3
-8.532924757741887E-4
-2.1218669848380747E-4
-4.6564139813596244E-5
-9.017750255691471E-6
-1.5411964930169142E-6
-2.3245078144406985E-7
-3.0939778390000266E-8
-3.63426487452562E-9
-3.7672907939261403E-10
-3.446314456186832E-11
-2.7822352519685927E-12
-1.982193218403374E-13
-1.246267623445846E-14
-6.914962499285065E-16
-3.385957756294327E-17
-1.4631418465416097E-18
-5.579618650815373E-20
-1.877741448676435E-21
-5.576738214907578E-23
-1.4616315646645201E-24
-3.3807165377541414E-26
-6.900694364503849E-28
-1.2430540619619082E-29
-1.9760613834552337E-31
-2.7721966544520234E-33
-3.4321070765734783E-35
-3.749823376367707E-37
-3.615546782110233E-39
-3.076453450757947E-41
-2.3101485160534084E-43
-1.530885266698377E-45
-8.95279366916575E-48
-4.62048641423406E-50
-2.104408316130391E-52
-8.458347252209719E-55
-3.0002276013438E-57
-9.391524226895621E-60
-2.594365461371987E-62
-6.324692487066695E-65
-1.3606952378335664E-67
-2.583422899943317E-70
-4.3285589328990276E-73
-6.4003592928123E-76
-8.351770730527532E-79
-9.617583440804577E-82
-9.773869853396509E-85
-8.765573393660982E-88
-6.937568732538409E-91
-4.8455988436301E-94
-2.986763290920746E-97
-1.624678160827972E-100
-7.799146353989082E-104
-3.3039996097191234E-107
-1.235225061068325E-110
-4.075354487793149E-114
-1.1865823323236115E-117
-3.048902622643424E-121
-6.913570883061725E-125
-1.3834850666115155E-128
-2.443203946756151E-132
-3.807659955357681E-136
-5.236845745524715E-140
-6.356156715897808E-144
-6.808204638551723E-148
-6.435522240306975E-152
-5.368440939882099E-156
-3.952080239583004E-160
-2.5675358554290595E-164
-1.4720429125885925E-168
-7.447964771740872E-173
-3.3255841892407257E-177
-1.310422886584193E-181
-4.556886188693805E-186
-1.3984214734622612E-190
-3.78722559918526E-195
-9.051435435246838E-200
-1.909092315055977E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:42>
-1.5758074588898618E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:41>
-2.946587325176442E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:40>
-4.163242753815849E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:139>
-3.171581973620364E-25
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:138>
-1.3711584044874211E-23
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:137>
-5.231334737387786E-22
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:136>
-1.7613699434052266E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:135>
-5.233615862455676E-19
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:134>
-1.3723544536051583E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:39>
-4.9179433209861345E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:133>
-3.1757326943962896E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:38>
-5.016844692575158E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:132>
-6.4853702604548366E-15
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:37>
-4.4751332896434326E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:131>
-1.168796233206534E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:36>
-3.508897758785987E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:130>
-1.8588999853652077E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:35>
-2.4237907889938198E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:34>
-1.4763669772169447E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:33>
-7.931989612393703E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:32>
-3.75377090989654E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:31>
-1.5419564063674427E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:30>
-4.694735886535286E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:129>
-2.6090742590618233E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:128>
-3.2316926911334865E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:127>
-3.532538311847403E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:126>
-3.40766529679191E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:125>
-2.900949999300709E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:124>
-2.179399693318267E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:29>
--1.5386477466582693E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:123>
-1.4449306215601786E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:28>
--8.761134972238568E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:122>
-8.454167422486774E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:27>
--2.2125691168197043E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:121>
-4.3652485201544624E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:26>
--4.697626573906164E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:120>
-1.989126745671415E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:25>
--8.758117344266515E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:24>
--1.4402159521089425E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:23>
--2.0899381190587765E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:22>
--2.6763928383638375E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:21>
--3.024678439872517E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:20>
--3.016627777153339E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:119>
-7.998958131153644E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:118>
-2.8387431637057675E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:117>
-8.890964594084522E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:116>
-2.4576408220646642E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:115>
-5.996084272358907E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:114>
-1.2914045967380265
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:19>
--2.6550788925240487E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:113>
-2.4560203224110753
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:18>
--2.062273811174711E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:112>
-4.12698692519024
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:17>
--1.4136061165390662E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:111>
-6.134380574665853
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:16>
--8.55113370400024E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:110>
-8.08409081722801
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:15>
--4.564909487977398E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:14>
--2.1505712574118426E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:13>
--8.941053546702219E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:12>
--3.28047510980287E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:11>
--1.062179683958501E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomPartialCharge:10>
--3.035095959330841E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:109>
-9.486614101935478
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:108>
-9.994216704452446
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:107>
-9.588879996467353
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:106>
-8.570024278865954
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:105>
-7.346261514939242
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:104>
-6.19996010578588
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:103>
-5.203236736855258
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:102>
-4.315580024907402
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:101>
-3.5416843006857617
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomVanDerWaalsVolume:100>
-3.007200791236161
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:9>
-6.238194192955014E-2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:8>
-2.3048983465692152E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:7>
-2.4074814573567782E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:6>
-7.055775244904758E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation:6>
-6.0E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:5>
-8.518813667718664E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation:5>
-1.0E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:4>
-8.559278701715411E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation:4>
-1.28E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:3>
-1.0620673045223759
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation:3>
-1.32E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:2>
-1.1495488069122026
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation:2>
-1.44E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:1>
-1.1524668228980393
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation:1>
-1.08E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsUnsaturated:0>
-1.3061703236869633
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomHybridisation:0>
-1.14E2
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsHydrogen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:12>
-4.080861442182282E-3
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:11>
-2.684567702990944E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.ConjElectroTopolState:10>
-5.551135501058224E-1
-
-> <joelib2.feature.types.atomlabel.AtomInRing>
-atom label
-versionID -1128670369
-boolean 0,1
-boolean
-13
-1
-1
-1
-1
-1
-1
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:99>
-1.164819514765367E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:98>
-1.2838209651384231E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:97>
-1.5950921376433094E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:96>
-1.991735907616061E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:95>
-2.3154383674878456E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:94>
-2.4297955862730642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:93>
-2.2942725117770642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:92>
-1.9975672791284094E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:91>
-1.7326694971489434E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:90>
-1.729997000859758E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:89>
-2.1789201062674024E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:88>
-3.1588562943690096E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:87>
-4.5943556926410736E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:86>
-6.2547363719642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:85>
-7.813774527068358E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:84>
-8.951078524951733E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:83>
-9.443847412373849E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:82>
-9.209200182329661E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:81>
-8.30247672814914E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:80>
-6.899196788285802E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:79>
-5.267743995847257E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:78>
-3.721047002895596E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:77>
-2.5537623296036703E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:76>
-1.9954241389048363E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:75>
-2.1928940463187363E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:74>
-3.192146359920309E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:73>
-4.883905526401374E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:72>
-6.937580149416462E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:71>
-8.815392081233526E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:70>
-9.940780268822078E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:69>
-9.973525744483668E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:68>
-9.022211825225341E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:67>
-7.633069893187586E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:66>
-6.540156187140666E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:65>
-6.314921839552453E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:64>
-7.096093995183033E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:63>
-8.521227758438442E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:62>
-9.889817833026517E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:61>
-1.0492294595564762E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:60>
-9.946883589211666E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide>
-joelib2.feature.types.atomlabel.AtomIsAromaticNOxide
-7
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:59>
-8.357577558802156E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:58>
-6.20629583654146E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:57>
-4.070120327180234E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:56>
-2.3597110790421517E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:55>
-1.2212629978213348E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:54>
-6.029764729917868
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:53>
-3.9108587664359837
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:52>
-5.216620630352243
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:51>
-1.0240309078189863E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:50>
-1.989084035182921E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:49>
-3.474863613173635E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:48>
-5.391922267829359E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:47>
-7.453397057648465E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:46>
-9.275475793883079E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:45>
-1.0619388526198334E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:44>
-1.1616032879060461E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:43>
-1.2751170739413455E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:42>
-1.4527211161821114E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:41>
-1.6992254851308778E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:40>
-1.9505156304093396E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:39>
-2.098621721234604E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:38>
-2.053496200682374E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:37>
-1.7982956493845188E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:36>
-1.3986038503980143E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:35>
-9.626496247032655E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:34>
-5.854748621413766E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:33>
-3.144905778198687E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:32>
-1.4946352514882292E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:31>
-6.40624445724636
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:30>
-2.898648909306544
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:29>
-2.583019164720042
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:28>
-5.1853416407720605
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:27>
-1.1945904807363192E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:26>
-2.5121722751966715E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:25>
-4.6793567963125895E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:24>
-7.694944518170793E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:23>
-1.116750071803267E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:22>
-1.4302817097754837E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:21>
-1.6165925637768532E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:20>
-1.6124742337420693E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:19>
-1.419378382354534E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:18>
-1.1025969410303877E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:17>
-7.558725497023761E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:16>
-4.5729195177329586E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:15>
-2.4414719320685997E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:14>
-1.1503317517035967E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:13>
-4.7830803077493815
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:12>
-1.7551144090734643
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:11>
-5.683506805383114E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValenceSum:10>
-1.62420383168008E-1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon>
-joelib2.feature.types.atomlabel.AtomIsCarbon
-7
-1.8E1
-1.6E1
-1.8E1
-1.6E1
-1.2E1
-8.0
-2.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:186>
-0.0
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex>
-joelib2.feature.types.atomlabel.AtomValence
-1.6284027777777776
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:180>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsChiral:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:170>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAromaticNOxide>
-joelib2.feature.types.atomlabel.AtomIsAromaticNOxide
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomPartialCharge>
-joelib2.feature.types.atomlabel.AtomPartialCharge
-7
-1.9710046785352529
--6.136612034785573E-1
-5.87213298181563E-1
--3.8136084184826335E-1
-8.728190215029864E-1
--7.293561494188716E-1
-2.7884353579351684E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomInRing>
-joelib2.feature.types.atomlabel.AtomInRing
-197
-2.232679825334586E-11
-2.7267813955728867E-10
-2.938917462952756E-9
-2.7953593783254658E-8
-2.3463948849678491E-7
-1.7381119672428103E-6
-1.1362334995803113E-5
-6.554968698854356E-5
-3.3372354484999375E-4
-1.499395720713851E-3
-5.945096098719593E-3
-2.0802459458117158E-2
-6.423676811610583E-2
-1.7505151508120373E-1
-4.2097980097263354E-1
-8.934491418986071E-1
-1.6733685667627998
-2.7658369265526335
-4.034360727125659
-5.193212305899856
-5.899437722811377
-5.914232032454793
-5.2323803714316055
-4.085202718559921
-2.8147682513746073
-1.7115883903206668
-9.187673493797436E-1
-4.365237269205896E-1
-1.8810203283683086E-1
-8.910783490455598E-2
-8.956426593276656E-2
-1.8974118106581525E-1
-4.4011254955932505E-1
-9.254257213412206E-1
-1.7226757240097623
-2.8325455150458327
-4.116028054523488
-5.294832574561337
-6.053212769405957
-6.202366911292462
-5.79652698512311
-5.103266360126112
-4.437344224662844
-3.9767974028606394
-3.691167519400617
-3.417254386333094
-3.0055179043360716
-2.4232451494542895
-1.755611669410733
-1.1317290564110563
-6.461960733596551E-1
-3.2614116148627537E-1
-1.4536896801865512E-1
-5.7198974243174425E-2
-1.986453354856315E-2
-6.088471410879278E-3
-1.646884162289492E-3
-3.931299836908304E-4
-8.281799954953599E-5
-1.5396694360757778E-5
-2.526061204444923E-6
-3.657409861689708E-7
-4.673224756111017E-8
-5.2695427582193124E-9
-5.243755131145667E-10
-4.604951605448399E-11
-3.5687894856053786E-12
-2.440787565555407E-13
-1.4731678215793208E-14
-7.84671097013419E-16
-3.688385259056766E-17
-1.5300234576408829E-18
-5.601096959268742E-20
-1.8095112266387012E-21
-5.1589659672362864E-23
-1.2980075951719298E-24
-2.882073115572236E-26
-5.647366127355401E-28
-9.765625930790149E-30
-1.4902784267828983E-31
-2.0070025965807868E-33
-2.385292506566211E-35
-2.501776697932903E-37
-2.3156271459568563E-39
-1.8914806855780268E-41
-1.363478768090071E-43
-8.673772717020935E-46
-4.869460935266719E-48
-2.4124977892977256E-50
-1.0547903594302858E-52
-4.069851558372476E-55
-1.3858115498426348E-57
-4.16430925027144E-60
-1.104320058205512E-62
-2.5844024086997273E-65
-5.33750756478184E-68
-9.728145549386918E-71
-1.5647134140902548E-73
-2.2210213918521378E-76
-2.782171304978676E-79
-3.075588174267089E-82
-3.0004451186538106E-85
-2.583190187795119E-88
-1.962638288107861E-91
-1.3159437975974373E-94
-7.786595343258265E-98
-4.0660345041307065E-101
-1.8737329909458346E-104
-7.620045017942263E-108
-2.7347684467213642E-111
-8.661573071782103E-115
-2.420951987144833E-118
-5.971573322618122E-122
-1.2998838609450135E-125
-2.4970861390307814E-129
-4.233267242748408E-133
-6.333314252838369E-137
-8.36179622015025E-141
-9.742744440488277E-145
-1.0017889384785954E-148
-9.09042824249578E-153
-7.279568611184132E-157
-5.1444640207288586E-161
-3.208394879188253E-165
-1.7658291613259644E-169
-8.576749866659079E-174
-3.6762919570427296E-178
-1.3906262835459549E-182
-4.642202303268691E-187
-1.3675741455153104E-191
-3.5554198312620615E-196
-8.157255943607827E-201
-1.6516213086571722E-205
-2.9511416502918853E-210
-4.653533271706114E-215
-6.475730717510313E-220
-7.952577836653644E-225
-8.618670265904414E-230
-8.243009355681419E-235
-6.957360538153589E-240
-5.182226802345229E-245
-3.406446029401075E-250
-1.9760585054395855E-255
-1.0116057159085606E-260
-4.570207727459131E-266
-1.8221066611243102E-271
-6.410986185520672E-277
-1.9906232678640737E-282
-5.454645124638615E-288
-1.3190374177890227E-293
-2.8148867058698325E-299
-5.301245467446092E-305
-8.8106530171326E-311
-1.2922647E-316
-1.63E-322
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:100>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsCarbon>
-joelib2.feature.types.atomlabel.AtomIsCarbon
-13
-1.3126365209003081
-1.174064363933003
-1.1508818764105435
-1.1356219976537973
-1.039827090470479
-9.15468897588857E-1
-8.526800891569988E-1
-8.36211681018044E-1
-6.985415124538783E-1
-5.4179674036610365E-2
-5.205220873713503E-2
-8.8913661149801E-3
-8.107806971812111E-4
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomENAllredRochow>
-joelib2.feature.types.atomlabel.AtomENAllredRochow
-2.065902777777778
-
-> <joelib2.feature.types.atomlabel.AtomPartialCharge>
-13
-2.3718040999486412E-4
-4.173696769619129E-3
-4.862538741581843E-2
-1.494490766460285E-1
-3.7634375905061586E-2
-3.1339976085834934E-3
-7.580498656697528E-2
--4.24060096321366E-1
-3.2204200561696944E-1
--2.496801987195701E-1
-1.2162302563170531E-1
--5.4449171876491E-1
--5.4449171876491E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsHalogen:0>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomValence>
-joelib2.feature.types.atomlabel.AtomValence
-13
-3.204745033197864
-3.0390826676131795
-3.0256828540424574
-2.8511225469931523
-2.2370471289433125
-2.0721517476876
-1.9803831711376056
-1.893481252102945
-1.751934258516733
-9.99401155755095E-1
-9.990000000000003E-1
-9.744704230559359E-1
-9.714977609541137E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:196>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsAxial>
-joelib2.feature.types.atomlabel.AtomIsAxial
-13
-3.290502927521424E-1
-3.2065191471810545E-1
-2.5869202887213205E-1
-2.578778972600737E-1
-2.442711882137435E-1
-2.4274938339637614E-1
-1.636891426159846E-1
-1.6189150020817084E-1
-1.4013947087376244E-1
-1.3847590466042647E-1
-1.000000000000013E-3
-9.999999999999807E-4
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomHeavyValence>
-joelib2.feature.types.atomlabel.AtomHeavyValence
-197
-2.4531910179400535E-10
-2.996256569141998E-9
-3.229533744443143E-8
-3.071947918382453E-7
-2.57870144913905E-6
-1.9102995545463464E-5
-1.2488638043881773E-4
-7.205130931146998E-4
-3.6684437977892344E-3
-1.6482954384749633E-2
-6.53584038946847E-2
-2.2870781936895448E-1
-7.062749166667273E-1
-1.9247740118847723
-4.6291249565302115
-9.82497052467302
-1.8402498982838857E1
-3.0418342307769603E1
-4.437184400413142E1
-5.7120579705489874E1
-6.4891965656143E1
-6.5058260846516E1
-5.756084818187614E1
-4.494333710870313E1
-3.096838414719207E1
-1.8832280618680617E1
-1.0110430842184588E1
-4.807737581428489
-2.0868065892544863
-1.039194735710402
-1.1654258109796438
-2.575091430552449
-6.007739875506698
-1.264098910513932E1
-2.3533022860067998E1
-3.869256859951811E1
-5.621206872368454E1
-7.226686818387779E1
-8.249806199601997E1
-8.425610334029994E1
-7.820278838872873E1
-6.79488377688051E1
-5.784351810927212E1
-5.049885518109101E1
-4.5775602095046715E1
-4.170557846534724E1
-3.63584663505558E1
-2.9188898844247426E1
-2.1106731182763465E1
-1.359996687137377E1
-7.784966042372633
-4.010296559635161
-2.0509008110385682
-1.5574659824664792
-2.4275773176023225
-4.929888491590547
-9.529275060453536
-1.6437163476805605E1
-2.5063586823383055E1
-3.3749039933158485E1
-4.01592020311037E1
-4.2338044711260025E1
-3.984442010094683E1
-3.418270817038104E1
-2.816725117902552E1
-2.458044350689667E1
-2.4880415018568627E1
-2.85800496066453E1
-3.352972804137035E1
-3.6958438529213645E1
-3.679786883224326E1
-3.2614157364540034E1
-2.5643042667239445E1
-1.799196586048669E1
-1.1610083040904629E1
-7.658813364595976
-6.467436355139572
-7.805953815070901
-1.1128404212511187E1
-1.5671923768111819E1
-2.0515996912977847E1
-2.4709237361546705E1
-2.7441134000245473E1
-2.8176962691671253E1
-2.673785320937957E1
-2.335719882386521E1
-1.868681648018317E1
-1.3667392243037911E1
-9.250051611430418
-6.095800019362605
-4.41275798350789
-3.9827759877709172
-4.313540423563014
-4.832098229156761
-5.070114493162735
-4.801218600442048
-4.081277358772891
-3.169202412175243
-2.3717127078739435
-1.8992012051088971
-1.8005329616098265
-1.9883935429945747
-2.3217653241190015
-2.6938376510188773
-3.074865485504351
-3.4832878217709995
-3.908205760992766
-4.252205102540508
-4.355640433140024
-4.094028296298843
-3.470479505981779
-2.6263051635029955
-1.7644280489235706
-1.0492977814067077
-5.515410631199034E-1
-2.560409500780714E-1
-1.0493622426770015E-1
-3.796129081317265E-2
-1.2120295782622127E-2
-3.415234942158526E-3
-8.49282531974944E-4
-1.8638139394029873E-4
-3.609681758011896E-5
-6.1694987088901155E-6
-9.305607774970806E-7
-1.2386629816069557E-7
-1.455040042930678E-8
-1.5083773906015027E-9
-1.3799340134456123E-10
-1.114088878941096E-11
-7.937697808375019E-13
-4.990941506121276E-14
-2.769386639577121E-15
-1.3561193032633864E-16
-5.860374833385919E-18
-2.234941103278331E-19
-7.521768485521141E-21
-2.2340198738882074E-22
-5.855544604080578E-24
-1.3544430395506427E-25
-2.764823351468105E-27
-4.9806637482847024E-29
-7.918086609994233E-31
-1.1108782500374176E-32
-1.375390025956976E-34
-1.5027905947684334E-36
-1.4490529556215786E-38
-1.2330572375050106E-40
-9.259667821038404E-43
-6.13650042527711E-45
-3.588883171598354E-47
-1.8522988809319325E-49
-8.43676589878982E-52
-3.3912056235745694E-54
-1.2029440816957708E-56
-3.7657366647285628E-59
-1.0403216695168852E-61
-2.536287805637065E-64
-5.4568575078941025E-67
-1.03609573062088E-69
-1.736082445740254E-72
-2.567166272385497E-75
-3.350046550586673E-78
-3.8579880334371186E-81
-3.920884972805748E-84
-3.5165801298845702E-87
-2.783364764198345E-90
-1.944164116722146E-93
-1.1984196246246523E-96
-6.51925685198038E-100
-3.1296838082429776E-103
-1.325916041222141E-106
-4.9572951573695455E-110
-1.6356362279167733E-113
-4.76257530605042E-117
-1.223799246138601E-120
-2.775183455605783E-124
-5.553751008823492E-128
-9.808312705339511E-132
-1.528675807715801E-135
-2.1025661718581147E-139
-2.552096805100617E-143
-2.733743766923578E-147
-2.5842329448728246E-151
-2.1558508062424926E-155
-1.5871535226563365E-159
-1.0311749707615896E-163
-5.912334263858677E-168
-2.9915673673227036E-172
-1.3358318241768402E-176
-5.264025386450236E-181
-1.8306164278091255E-185
-5.618105968762466E-190
-1.521583144844677E-194
-3.636760001483587E-199
-7.670908207658192E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:171>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:170>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:163>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:162>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:161>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:160>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:142>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:9>
-1.6660794985083588E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:196>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:9>
-2.3343368449964785
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:8>
-2.3366292937561725E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:195>
-1.9263245270144215E-204
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:8>
-2.4285004460670554
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:7>
-2.386993848008016E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:194>
-9.132189945092155E-200
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:7>
-2.553718755104296
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:6>
-2.662099655507694E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:193>
-3.8206179123033746E-195
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:6>
-2.6152987559653598
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:5>
-2.731278229915555E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:192>
-1.410605161651387E-190
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:5>
-2.631822428033681
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:4>
-7.643724523226205E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:191>
-4.59611111548225E-186
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:4>
-2.7752764115501978
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:3>
-9.276984300581298E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:190>
-1.32156570593131E-181
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:3>
-3.459161991568537
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:2>
-1.104176199162643
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:2>
-3.4672641510272135
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:1>
-1.250287471325091
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:1>
-3.512663412911753
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomImplicitHydrogenCount:0>
-3.004065125379756
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENSanderson:0>
-3.518210502589887
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:189>
-3.3535145182437857E-177
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:188>
-7.50973844129079E-173
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:187>
-1.4840981411389198E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:186>
-2.5882940912674325E-164
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:185>
-3.983619140815266E-160
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:184>
-5.410721614405236E-156
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:183>
-6.485534274242102E-152
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:182>
-6.860401253678336E-148
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:181>
-6.404223298345326E-144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:180>
-5.275900598607553E-140
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:179>
-3.835658490925734E-136
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:178>
-2.460914077015513E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:177>
-1.3933690454315828E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:176>
-6.962241050338051E-125
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:175>
-3.070047837707615E-121
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:174>
-1.1946877749781515E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:173>
-4.102767308617687E-114
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:172>
-1.2434048092107842E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:171>
-3.325533974050014E-107
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:170>
-7.849164391536474E-104
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:169>
-1.634928071595456E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:168>
-3.0052947050742373E-97
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:167>
-4.87515773111911E-94
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:166>
-6.979165008330854E-91
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:165>
-8.817215414964699E-88
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:164>
-9.83043250690536E-85
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:163>
-9.672238348327226E-82
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:162>
-8.398361106237367E-79
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:161>
-6.43539617423262E-76
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:160>
-4.351802943350241E-73
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral:6>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral:5>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral:4>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral:3>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral:2>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral:1>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsChiral:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:159>
-2.597026283237412E-70
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:158>
-1.3677183007912545E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:157>
-6.356677243205748E-65
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:156>
-2.6072150449652082E-62
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsSulfateOxygen:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:155>
-9.437060428149567E-60
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:154>
-3.01446196228524E-57
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:153>
-8.497595812406628E-55
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:152>
-2.113953946414704E-52
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:151>
-4.640963610886069E-50
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:150>
-8.991538214716967E-48
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen>
-joelib2.feature.types.atomlabel.AtomIsAmideNitrogen
-5.450694444444446E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:149>
-1.5373509316670133E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:148>
-2.3196647670026504E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:147>
-3.088805960028434E-41
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:146>
-3.629687341680151E-39
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:145>
-3.764098649512653E-37
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:144>
-3.444815500654939E-35
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:143>
-2.7821729654240113E-33
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:142>
-1.9829669483431396E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:141>
-1.2472686732472206E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:140>
-6.9233732136210455E-28
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState:6>
-1.1702819430809765E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState:5>
-1.1293060868451899E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState:4>
-1.1961042181528468E2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState:3>
-9.159789512928506E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:139>
-3.3914753282845917E-26
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState:2>
-1.0401941138737422E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:138>
-1.466130979352685E-24
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState:1>
-6.668880074130371E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:137>
-5.593325179983997E-23
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.ElectrogeometricalState:0>
-1.456382247571605E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:136>
-1.883131104150894E-21
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:135>
-5.595053386554517E-20
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:134>
-1.467037120593602E-18
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:133>
-3.394619969151556E-17
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:132>
-6.931933880895065E-16
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:131>
-1.2491967748212947E-14
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:130>
-1.9866460250368865E-13
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:129>
-2.788196209590428E-12
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:128>
-3.453340367371534E-11
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:127>
-3.7745803444201616E-10
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:126>
-3.6409209026688136E-9
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:125>
-3.099325474968102E-8
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:124>
-2.328287886108832E-7
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:123>
-1.5435477805415901E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:122>
-9.03063083704228E-6
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:121>
-4.6626424628933676E-5
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:120>
-2.1245401139667567E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:119>
-8.543229512038267E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:118>
-3.0318973116472744E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:117>
-9.496507696042466E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:116>
-2.6255090650856103E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:115>
-6.408387982183435E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:114>
-1.3814623348165275E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:113>
-2.632197961586448E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:112>
-4.4396000063766744E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:111>
-6.648002047775822E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:110>
-8.887736663635784E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:99>
-3.701542950207986
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:98>
-4.3605201784588745
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:97>
-5.683120361557957
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:96>
-7.254067863507713
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:95>
-8.50856139605588
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:94>
-8.976492868761586
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:93>
-8.553054798274264
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:92>
-7.637518559164541
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:91>
-7.063128441804665
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:90>
-7.859394332901354
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:109>
-1.0717514141587692
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:108>
-1.1861908067504703
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:107>
-1.2362760412539384
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:106>
-1.24930627630952
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:105>
-1.2483933079555312
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:104>
-1.2305734955844914
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:103>
-1.1712512367308872
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:102>
-1.0517012545491007
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:101>
-8.852111718816289E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsCarbon:100>
-7.196243750513245E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:89>
-1.0935214974099809E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:88>
-1.6750490896534348E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:87>
-2.5052496426551723E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:86>
-3.480433611147014E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:85>
-4.4401493049674905E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:12>
-3.4889010807430054E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:84>
-5.210143849577672E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:11>
-4.0546903716045094E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:83>
-5.644977370819256E1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.CharacteristicPolynomial:10>
-6.75555634914624E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:82>
-5.656141967666444E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:81>
-5.229787730524336E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:80>
-4.439126281848889E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:79>
-3.439841596545463E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:78>
-2.433884885343463E1
-
-> <joelib2.feature.types.atomlabel.AtomIsHalogen>
-atom label
-versionID 910169631
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:77>
-1.6117262400609295E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:76>
-1.105826575083062E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:75>
-9.767284472853849
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:74>
-1.2196892709477618E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:73>
-1.7652846509025128E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:72>
-2.4700920582441704E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:71>
-3.1263629081499957E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:70>
-3.519915118085345E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsAmideNitrogen:0>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:69>
-3.5235906712523125E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:68>
-3.1688540730643652E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:67>
-2.639875715304043E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:66>
-2.186095578768801E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:65>
-2.0032241973660582E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:64>
-2.145513039539689E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:63>
-2.507161923614745E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:62>
-2.876730815591268E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:61>
-3.039234485225831E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:60>
-2.877079385230172E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:99>
-8.057887058173108
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:98>
-8.474356194630198
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:97>
-1.0199361755462782E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:96>
-1.2551230103972356E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:95>
-1.4508772492523429E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:94>
-1.518623094141872E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:93>
-1.4298446812798076E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:92>
-1.236149584912765E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:91>
-1.052613914878886E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:90>
-1.0157858072514726E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:59>
-2.416201477181404E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:58>
-1.7939737523105624E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:57>
-1.176448611809568E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:56>
-6.820932067692912
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:55>
-3.5315563034706097
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:54>
-1.7481350430135063
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:53>
-1.1456098113384756
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:52>
-1.5464541337056839
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:51>
-3.046558567210565
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:50>
-5.9212255907686835
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:89>
-1.2364948540208392E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:88>
-1.7610310213706462E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:87>
-2.547926562306442E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:86>
-3.469519787519708E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:85>
-4.3451737238050704E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:84>
-4.995969128470724E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:83>
-5.294035778036647E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:82>
-5.186339204235621E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:81>
-4.6964312711273564E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:80>
-3.917997177897936E1
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.atomlabel.AtomMass>
-joelib2.feature.types.atomlabel.AtomMass
-7.715694256888495
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:49>
-1.0345978037514035E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:48>
-1.6057659339535725E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:47>
-2.220877302931757E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:46>
-2.7670236377555113E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:45>
-3.1754711603666486E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:44>
-3.488343589745204E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:43>
-3.853030682785184E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:42>
-4.419259824441022E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:196>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomValenceSum>
-joelib2.feature.types.atomlabel.AtomValenceSum
-7
-3.14E2
-3.28E2
-3.88E2
-3.68E2
-3.0E2
-2.24E2
-8.4E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:41>
-5.196646949165232E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:195>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:40>
-5.984508478429882E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:194>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:79>
-3.001742578980149E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:193>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:78>
-2.127970848847432E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:192>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:77>
-1.4694331443681294E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:191>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:76>
-1.1631464087766442E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:190>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:75>
-1.2991068145486285E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:74>
-1.9080546289093892E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:73>
-2.9275619126632982E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:72>
-4.161633951859337E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:71>
-5.289061264513181E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:70>
-5.9647280956525634E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:39>
-6.449656331696062E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:38>
-6.315840284045993E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:37>
-5.532750236759411E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:36>
-4.303565146787902E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:35>
-2.9622052012556907E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:189>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:34>
-1.8015517176967844E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:188>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:33>
-9.67594690982797
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:187>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:32>
-4.594337240419769
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:186>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:31>
-1.9531910135986044
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:185>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:30>
-8.295742671876081E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:184>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:69>
-5.9850623590231265E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:183>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:68>
-5.4158280065586155E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:182>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:67>
-4.5855941418242566E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:181>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:66>
-3.935736873218813E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:180>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:65>
-3.809720263323133E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:64>
-4.290319812660727E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:63>
-5.1580580392526045E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:62>
-5.989377571586897E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:61>
-6.35532303239949E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:60>
-6.0252824941357154E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:29>
-6.034585369591368E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:28>
-1.0768227500892074
-
-> <joelib2.feature.types.atomlabel.AtomIsNitrogen>
-atom label
-versionID -489696513
-boolean 0,1
-boolean
-13
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:27>
-2.434625590560671
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:26>
-5.109158126201158
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:25>
-9.514516177287756
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:179>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:24>
-1.5645646458177039E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:178>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:23>
-2.270600324212784E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:177>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:22>
-2.90806396393338E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:176>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:21>
-3.2868562626792716E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:175>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:20>
-3.2784660827767894E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:174>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:59>
-5.062630467451109E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:173>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:58>
-3.759469616705614E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:172>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:57>
-2.4654119244912657E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:171>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:12>
-6.012329834614992E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:56>
-1.4291240133444228E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:170>
-0.0
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:11>
-9.999999999999807E-4
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:55>
-7.388081552705514
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitrogen:10>
-1.000000000000013E-3
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:54>
-3.6211160664498836
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:53>
-2.278741820444247
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:52>
-2.9307097262362958
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:51>
-5.6889469804532915
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:50>
-1.1031006722549138E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:99>
-3.6331777452922096
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:98>
-4.902217368127211
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:97>
-6.810986096200025
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:96>
-8.905932684603338
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:95>
-1.0533173199787619E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:19>
-2.8858507977790538E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:94>
-1.1142183336335455E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:18>
-2.241765831268025E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:93>
-1.0621408720793973E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:17>
-1.5368086974367266E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:92>
-9.471668037918871
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:16>
-9.297422493421928
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:91>
-8.718296150961214
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:15>
-4.963848477677487
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:169>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:90>
-9.609766659373399
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:14>
-2.338770774506144
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:168>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:13>
-9.724560731628423E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:167>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:12>
-3.5683341820936415E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:166>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:11>
-1.1555114149694427E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:165>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.ElectrogeometricalState:10>
-3.3021450989820914E-2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:164>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:49>
-1.9269153501325146E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:163>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative:6>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:48>
-2.9910157216172813E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:162>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:47>
-4.138021837625382E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:161>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative:4>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:46>
-5.158933567460686E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:160>
-0.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:45>
-5.928026856938374E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative:2>
-4.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:44>
-6.526856291425476E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:43>
-7.232704404340633E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsElectronegative:0>
-8.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:42>
-8.324678395615545E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:41>
-9.816131669054974E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:40>
-1.1323596316149421E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:89>
-1.3211535189657502E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:88>
-1.9983490278540348E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:87>
-2.945078048813788E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:86>
-4.0152894483109776E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:85>
-5.001156081688283E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:84>
-5.700228813610938E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:83>
-5.977041254350303E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:82>
-5.790114792046602E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:81>
-5.186837428425637E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:159>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:80>
-4.2865559112141575E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:158>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:157>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:156>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:155>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:154>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:39>
-1.2214733264099443E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:153>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:38>
-1.1966674051792249E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:152>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:37>
-1.0485308060227786E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:151>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:36>
-8.15682876675329E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:150>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:35>
-5.614887688142974E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:34>
-3.415077138244641E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:33>
-1.8344584645095633E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:32>
-8.718501453450578
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:31>
-3.7372080641956256
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:30>
-1.6920638341807759
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:79>
-3.260549837261675E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:78>
-2.3035553659123455E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:77>
-1.5994305555780976E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:76>
-1.2964246982137224E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:75>
-1.496760101174048E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:74>
-2.2397069513560343E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:73>
-3.457067757701607E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:72>
-4.9221113200821875E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:71>
-6.25827531395088E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:149>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:70>
-7.059362504261142E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:148>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:147>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:146>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:145>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:144>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:29>
-1.510527497777387
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:143>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:28>
-3.035017095194525
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:142>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:27>
-6.992900126641219
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:141>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:26>
-1.4705887888752397E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:140>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:25>
-2.7392135596254295E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:24>
-4.5044577906178276E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:23>
-6.537177106640452E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:22>
-8.372459851434223E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:21>
-9.46300983422532E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:20>
-9.438842175246181E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:69>
-7.086245134559384E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:68>
-6.419020059615224E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:67>
-5.449785753862519E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:66>
-4.704671340306666E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:65>
-4.592587599503049E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:64>
-5.209705345236984E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:63>
-6.288202143670239E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:62>
-7.313626286785909E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:61>
-7.765210470583828E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:139>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:60>
-7.363621978600108E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:138>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:137>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:136>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:135>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:134>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:19>
-8.308475690287551E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:133>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:18>
-6.454122092430453E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:132>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:17>
-4.424520317403559E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:131>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:16>
-2.6767536565473364E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:130>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:15>
-1.4291039162269602E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:14>
-6.733368887087622
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:13>
-2.7997174252191126
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:12>
-1.0273281455450876
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:11>
-3.32672856027513E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomImplicitValence:10>
-9.506895947520785E-2
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon:6>
-2.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon:5>
-8.0
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon:4>
-1.2E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon:3>
-1.6E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon:2>
-1.8E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon:1>
-1.6E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomIsCarbon:0>
-1.8E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:59>
-6.187724872611048E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:58>
-4.595194565199787E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:57>
-3.0136639530451642E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:56>
-1.7473859024354393E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:55>
-9.048746948767736
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:54>
-4.483931423562483
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:53>
-2.9508494618961705
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:52>
-4.0023872567650915
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:51>
-7.895726139596006
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:129>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:50>
-1.5348334120296613E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:128>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:127>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:126>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:125>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:124>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:123>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:122>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:121>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:120>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomValence>
-joelib2.feature.types.atomlabel.AtomValence
-197
-2.4531910179400535E-10
-2.996256569141998E-9
-3.229533744443143E-8
-3.071947918382453E-7
-2.57870144913905E-6
-1.9102995545463464E-5
-1.2488638043881773E-4
-7.205130931146998E-4
-3.6684437977892344E-3
-1.6482954384749633E-2
-6.53584038946847E-2
-2.2870781936895448E-1
-7.062749166667273E-1
-1.9247740118847723
-4.6291249565302115
-9.82497052467302
-1.8402498982838857E1
-3.0418342307769603E1
-4.437184400413142E1
-5.7120579705489874E1
-6.4891965656143E1
-6.5058260846516E1
-5.756084818187614E1
-4.494333710870313E1
-3.096838414719207E1
-1.8832280618680617E1
-1.0110430842184588E1
-4.807737581428489
-2.0868065892544863
-1.039194735710402
-1.1654258109796438
-2.575091430552449
-6.007739875506698
-1.264098910513932E1
-2.3533022860067998E1
-3.869256859951811E1
-5.621206872368454E1
-7.226686818387779E1
-8.249806199601997E1
-8.425610334029994E1
-7.820278838872873E1
-6.79488377688051E1
-5.784351810927212E1
-5.049885518109101E1
-4.5775602095046715E1
-4.170557846534724E1
-3.63584663505558E1
-2.9188898844247426E1
-2.1106731182763465E1
-1.359996687137377E1
-7.784966042372633
-4.010296559635161
-2.0509008110385682
-1.5574659824664792
-2.4275773176023225
-4.929888491590547
-9.529275060453536
-1.6437163476805605E1
-2.5063586823383055E1
-3.3749039933158485E1
-4.01592020311037E1
-4.2338044711260025E1
-3.984442010094683E1
-3.418270817038104E1
-2.816725117902552E1
-2.458044350689667E1
-2.4880415018568627E1
-2.85800496066453E1
-3.352972804137035E1
-3.6958438529213645E1
-3.679786883224326E1
-3.2614157364540034E1
-2.5643042667239445E1
-1.799196586048669E1
-1.1610083040904629E1
-7.658813364595976
-6.467436355139572
-7.805953815070901
-1.1128404212511187E1
-1.5671923768111819E1
-2.0515996912977847E1
-2.4709237361546705E1
-2.7441134000245473E1
-2.8176962691671253E1
-2.673785320937957E1
-2.335719882386521E1
-1.868681648018317E1
-1.3667392243037911E1
-9.250051611430418
-6.095800019362605
-4.41275798350789
-3.9827759877709172
-4.313540423563014
-4.832098229156761
-5.070114493162735
-4.801218600442048
-4.081277358772891
-3.169202412175243
-2.3717127078739435
-1.8992012051088971
-1.8005329616098265
-1.9883935429945747
-2.3217653241190015
-2.6938376510188773
-3.074865485504351
-3.4832878217709995
-3.908205760992766
-4.252205102540508
-4.355640433140024
-4.094028296298843
-3.470479505981779
-2.6263051635029955
-1.7644280489235706
-1.0492977814067077
-5.515410631199034E-1
-2.560409500780714E-1
-1.0493622426770015E-1
-3.796129081317265E-2
-1.2120295782622127E-2
-3.415234942158526E-3
-8.49282531974944E-4
-1.8638139394029873E-4
-3.609681758011896E-5
-6.1694987088901155E-6
-9.305607774970806E-7
-1.2386629816069557E-7
-1.455040042930678E-8
-1.5083773906015027E-9
-1.3799340134456123E-10
-1.114088878941096E-11
-7.937697808375019E-13
-4.990941506121276E-14
-2.769386639577121E-15
-1.3561193032633864E-16
-5.860374833385919E-18
-2.234941103278331E-19
-7.521768485521141E-21
-2.2340198738882074E-22
-5.855544604080578E-24
-1.3544430395506427E-25
-2.764823351468105E-27
-4.9806637482847024E-29
-7.918086609994233E-31
-1.1108782500374176E-32
-1.375390025956976E-34
-1.5027905947684334E-36
-1.4490529556215786E-38
-1.2330572375050106E-40
-9.259667821038404E-43
-6.13650042527711E-45
-3.588883171598354E-47
-1.8522988809319325E-49
-8.43676589878982E-52
-3.3912056235745694E-54
-1.2029440816957708E-56
-3.7657366647285628E-59
-1.0403216695168852E-61
-2.536287805637065E-64
-5.4568575078941025E-67
-1.03609573062088E-69
-1.736082445740254E-72
-2.567166272385497E-75
-3.350046550586673E-78
-3.8579880334371186E-81
-3.920884972805748E-84
-3.5165801298845702E-87
-2.783364764198345E-90
-1.944164116722146E-93
-1.1984196246246523E-96
-6.51925685198038E-100
-3.1296838082429776E-103
-1.325916041222141E-106
-4.9572951573695455E-110
-1.6356362279167733E-113
-4.76257530605042E-117
-1.223799246138601E-120
-2.775183455605783E-124
-5.553751008823492E-128
-9.808312705339511E-132
-1.528675807715801E-135
-2.1025661718581147E-139
-2.552096805100617E-143
-2.733743766923578E-147
-2.5842329448728246E-151
-2.1558508062424926E-155
-1.5871535226563365E-159
-1.0311749707615896E-163
-5.912334263858677E-168
-2.9915673673227036E-172
-1.3358318241768402E-176
-5.264025386450236E-181
-1.8306164278091255E-185
-5.618105968762466E-190
-1.521583144844677E-194
-3.636760001483587E-199
-7.670908207658192E-204
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:49>
-2.6813931177183107E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:48>
-4.160071605686146E1
-
-> <joelib2.feature.types.Autocorrelation:joelib2.feature.types.atomlabel.AtomENSanderson>
-joelib2.feature.types.atomlabel.AtomENSanderson
-7
-2.0558900465583804E2
-1.8307640419349673E2
-2.6025700591850284E2
-2.3435360535278323E2
-2.4074400545692447E2
-1.6845400383567812E2
-1.1136540249786378E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:47>
-5.748525209358299E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:46>
-7.148361013028268E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:45>
-8.171462783667825E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:44>
-8.913642314651379E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:43>
-9.745149598054945E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:42>
-1.1053374599031866E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:41>
-1.288316889759719E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:119>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:40>
-1.4756020860406323E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:118>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:117>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:116>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:115>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:114>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:113>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:112>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:111>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:110>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:39>
-1.5858315262683158E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:38>
-1.550887429819782E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:37>
-1.35781357856859E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:36>
-1.0559088161542829E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:35>
-7.267408644544042E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:34>
-4.4198868571856195E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:33>
-2.3741420616276372E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:32>
-1.1283042170016548E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:31>
-4.835342848747191
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:109>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:30>
-2.185307313084683
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:108>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:107>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:106>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:105>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:104>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:103>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:102>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:101>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsNegative:100>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:29>
-1.940947095828783
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:28>
-3.890048157493193
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:27>
-8.95965697602778
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:26>
-1.884127887644844E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:25>
-3.509507576657459E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:24>
-5.7711942633192635E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:23>
-8.375610736184906E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:22>
-1.0727101477357883E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:21>
-1.2124440051708757E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:20>
-1.209356122264878E2
-
-> <joelib2.feature.types.RadialDistributionFunction_B1.0:joelib2.feature.types.atomlabel.AtomENPauling>
-joelib2.feature.types.atomlabel.AtomENPauling
-197
-3.4837442566388086E-10
-4.254998228035684E-9
-4.586334169085712E-8
-4.362598043642416E-7
-3.662164928135901E-6
-2.7129625060996005E-5
-1.773629395433297E-4
-1.0232815833834832E-3
-5.210034889090417E-3
-2.3409886004701147E-2
-9.282632560833137E-2
-3.2483006167760886E-1
-1.0031236346395556
-2.73379474921425
-6.574921027028588
-1.3954952745520076E1
-2.6138423687951338E1
-4.3205955115830115E1
-6.302618510656547E1
-8.113563226875486E1
-9.217548323031338E1
-9.241286148021305E1
-8.176409514526557E1
-6.384197485228281E1
-4.399118936942183E1
-2.6752356631477273E1
-1.4364664867549084E1
-6.839847870248934
-3.004365468144348
-1.6149557893158901
-2.081235680565491
-4.811068547812028
-1.1290550439789577E1
-2.3772030903607167E1
-4.425736153332667E1
-7.2762091894648E1
-1.0568521305696191E2
-1.3579868814847092E2
-1.54835768048346E2
-1.577066016755326E2
-1.4553494634652645E2
-1.2504247996491821E2
-1.0448364481183236E2
-8.904687810018439E1
-7.889684325551721E1
-7.073576029057378E1
-6.110811833553059E1
-4.883692677611858E1
-3.524067877600525E1
-2.2686819450774397E1
-1.298523241911226E1
-6.702510117475378
-3.4733795715499087
-2.751548655252604
-4.437086632231609
-9.084070574101458
-1.758080815178935E1
-3.0330881761607234E1
-4.625176352465879E1
-6.228751622891377E1
-7.414566513819238E1
-7.825426467070967E1
-7.387956655481536E1
-6.39387429911331E1
-5.3817778767069996E1
-4.8825650300676074E1
-5.16731927970276E1
-6.1185650518885524E1
-7.28011052536595E1
-8.067903695640081E1
-8.048615166164436E1
-7.140519120286848E1
-5.623589910824292E1
-3.9695104593011045E1
-2.620869846883982E1
-1.855491071132714E1
-1.772620113851789E1
-2.3398400870544137E1
-3.4283036164595316E1
-4.822821316941002E1
-6.2426460931344494E1
-7.397763065517756E1
-8.059929135132627E1
-8.109378374665764E1
-7.545436215435966E1
-6.478307699411026E1
-5.111569040612193E1
-3.7029368797766686E1
-2.4977421711866285E1
-1.6596054853837984E1
-1.2333281090789296E1
-1.1522638996941916E1
-1.2764458276710528E1
-1.4432515533348631E1
-1.5191496052411551E1
-1.440317318310674E1
-1.2256431507645916E1
-9.540829133268018
-7.189919373932527
-5.858421839918689
-5.742253852891787
-6.67856382442344
-8.413844330867443
-1.0851489670528611E1
-1.408649189054109E1
-1.8147496619477806E1
-2.2605720528816356E1
-2.6412410829627863E1
-2.8237784828870915E1
-2.717894254950999E1
-2.3330619128775417E1
-1.777039946289458E1
-1.1978083204901022E1
-7.135133751966394
-3.7535236072180327
-1.7431924140090245
-7.145676099368476E-1
-2.5852000045969536E-1
-8.254259736852687E-2
-2.3258696208053466E-2
-5.783767971261475E-3
-1.2692644092496966E-3
-2.458146828042353E-4
-4.201238889725483E-5
-6.336660666281263E-6
-8.434452173371757E-7
-9.907557066224986E-8
-1.0270451058164616E-8
-9.395624764021524E-10
-7.585339293134366E-11
-5.404276430602825E-12
-3.397921114388206E-13
-1.8853944355042627E-14
-9.232181652962145E-16
-3.989510864834441E-17
-1.5214166121596945E-18
-5.120234439697995E-20
-1.5207041444257474E-21
-3.985775224431317E-23
-9.219217639961908E-25
-1.881865248759859E-26
-3.389972444032659E-28
-5.3891094510682536E-30
-7.5605089307836E-32
-9.36048276568745E-34
-1.0227244905250755E-35
-9.861256476037225E-38
-8.391102830902136E-40
-6.301138461149314E-42
-4.175727917336513E-44
-2.442072504413702E-46
-1.2603701390889503E-48
-5.740514882370187E-51
-2.3073675455593426E-53
-8.184570667737432E-56
-2.562053631412013E-58
-7.077725594167082E-61
-1.7254898771191198E-63
-3.7123105642589266E-66
-7.048381089270773E-69
-1.180993871547286E-71
-1.7463009939845704E-74
-2.2787870828800987E-77
-2.6242281354988256E-80
-2.6669361390470542E-83
-2.3918659482436047E-86
-1.893103010875175E-89
-1.3222843169080313E-92
-8.150582324079452E-96
-4.433693021227734E-99
-2.12841246055437E-102
-9.016939503289159E-106
-3.3711316237101337E-109
-1.112257784280447E-112
-3.238533462256961E-116
-8.321555504216891E-120
-1.8870083863991902E-123
-3.7762117299240556E-127
-6.668866661894272E-131
-1.0393478499596997E-134
-1.4294961841258656E-138
-1.7350750684556138E-142
-1.8585178173686281E-146
-1.7568244993222293E-150
-1.4655587067374655E-154
-1.0789249873679823E-158
-7.009587690888218E-163
-4.018897091501064E-167
-2.0334546387730821E-171
-9.079779094757348E-176
-3.5779088042757E-180
-1.2442178904455148E-184
-3.818359431521138E-189
-1.0341186325764468E-193
-2.471593872708911E-198
-5.213111899079286E-203
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:19>
-1.064534940942525E2
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:18>
-8.269491937527587E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:17>
-5.6690583806799786E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:9>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:16>
-3.429700720507671E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:8>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:15>
-1.831111178237749E1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:7>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:14>
-8.62752838722314
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:6>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:13>
-3.5873295414692348
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:5>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:12>
-1.3163438382469101
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:4>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:11>
-4.2626591760472465E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:3>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomBondOrderSum:10>
-1.2181620581127E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:2>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:1>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomIsChiral:0>
-0.0
-
-> <joelib2.feature.types.count.NumberOfS>
-0
-
-> <joelib2.feature.types.count.NumberOfP>
-0
-
-> <joelib2.feature.types.count.NumberOfO>
-4
-
-> <joelib2.feature.types.count.NumberOfN>
-0
-
-> <joelib2.feature.types.count.NumberOfI>
-0
-
-> <joelib2.feature.types.count.NumberOfF>
-0
-
-> <joelib2.feature.types.count.NumberOfC>
-9
-
-> <joelib2.feature.types.count.NumberOfB>
-0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:196>
-0.0
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:195>
-7.670908207658192E-204
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:194>
-3.636760001483587E-199
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:193>
-1.521583144844677E-194
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:192>
-5.618105968762466E-190
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:191>
-1.8306164278091255E-185
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:190>
-5.264025386450236E-181
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:189>
-1.3358318241768402E-176
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:188>
-2.9915673673227036E-172
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:187>
-5.912334263858677E-168
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:186>
-1.0311749707615896E-163
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:185>
-1.5871535226563365E-159
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:184>
-2.1558508062424926E-155
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:183>
-2.5842329448728246E-151
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:182>
-2.733743766923578E-147
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:181>
-2.552096805100617E-143
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:180>
-2.1025661718581147E-139
-
-> <joelib2.feature.types.GlobalTopologicalChargeIndex:joelib2.feature.types.IntrinsicState>
-joelib2.feature.types.IntrinsicState
-1.6353472222222223
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:12>
-2.192631084899241
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:11>
-2.3240304223050585
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomENAllredRochow:10>
-2.347213377713061
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:179>
-1.528675807715801E-135
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:178>
-9.808312705339511E-132
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:177>
-5.553751008823492E-128
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:176>
-2.775183455605783E-124
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:175>
-1.223799246138601E-120
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:174>
-4.76257530605042E-117
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:173>
-1.6356362279167733E-113
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:172>
-4.9572951573695455E-110
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:171>
-1.325916041222141E-106
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:170>
-3.1296838082429776E-103
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:9>
-1.3847590466042647E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:8>
-1.4013947087376244E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:7>
-1.6189150020817084E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:6>
-1.636891426159846E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:5>
-2.4274938339637614E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:4>
-2.442711882137435E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:3>
-2.578778972600737E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:2>
-2.5869202887213205E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:1>
-3.2065191471810545E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomIsNitroOxygen:0>
-3.290502927521424E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:169>
-6.51925685198038E-100
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:168>
-1.1984196246246523E-96
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:167>
-1.944164116722146E-93
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:166>
-2.783364764198345E-90
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:165>
-3.5165801298845702E-87
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:164>
-3.920884972805748E-84
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:163>
-3.8579880334371186E-81
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:162>
-3.350046550586673E-78
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:161>
-2.567166272385497E-75
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:160>
-1.736082445740254E-72
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:159>
-1.03609573062088E-69
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:158>
-5.4568575078941025E-67
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:157>
-2.536287805637065E-64
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:156>
-1.0403216695168852E-61
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:155>
-3.7657366647285628E-59
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:154>
-1.2029440816957708E-56
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:153>
-3.3912056235745694E-54
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:152>
-8.43676589878982E-52
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:9>
-2.3004151196437547E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:151>
-1.8522988809319325E-49
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:8>
-2.407478197607539E-1
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:150>
-3.588883171598354E-47
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:7>
-2.5709739111883334E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:6>
-2.574068954932454E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:5>
-7.056957428016035E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:4>
-8.519533004122977E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:3>
-8.56111800745939E-1
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:2>
-1.1494871426042759
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:1>
-1.1522952847024863
-
-> <joelib2.feature.types.BurdenModifiedEigenvalues:joelib2.feature.types.atomlabel.AtomInRingsCount:0>
-1.3060391062202523
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:149>
-6.13650042527711E-45
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:148>
-9.259667821038404E-43
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:147>
-1.2330572375050106E-40
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:146>
-1.4490529556215786E-38
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:145>
-1.5027905947684334E-36
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:144>
-1.375390025956976E-34
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:143>
-1.1108782500374176E-32
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:142>
-7.918086609994233E-31
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:141>
-4.9806637482847024E-29
-
-> <joelib2.feature.types.RadialDistributionFunction:joelib2.feature.types.atomlabel.AtomValence:140>
-2.764823351468105E-27
-
-$$$$
diff --git a/java/resources/aspirin3D.mol b/java/resources/aspirin3D.mol
deleted file mode 100644
index 66a8aac..0000000
--- a/java/resources/aspirin3D.mol
+++ /dev/null
@@ -1,47 +0,0 @@
-aspirin 3D protonated
- -ISIS- 3D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 21 21 0 0 0 0 0 0 0 0 1 V2000
- 13.2411 -8.3767 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4259 -7.8858 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6397 -8.2768 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6728 -9.1591 2.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4852 -9.6491 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2713 -9.2586 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8926 -7.7529 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8735 -9.5331 2.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.0820 -10.7713 3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1882 -11.5873 3.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4268 -11.1240 3.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7851 -8.6019 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1307 -6.5673 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3651 -8.0948 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4050 -7.2491 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5043 -10.2854 3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4167 -9.6134 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.3654 -11.1079 4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1090 -10.4583 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6945 -12.0388 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6379 -8.2465 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 2 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 6 1 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 4 1 0 0 0 0
- 9 8 1 0 0 0 0
- 10 9 2 0 0 0 0
- 11 9 1 0 0 0 0
- 12 7 1 0 0 0 0
- 13 7 2 0 0 0 0
- 14 1 1 0 0 0 0
- 15 2 1 0 0 0 0
- 16 5 1 0 0 0 0
- 17 6 1 0 0 0 0
- 18 11 1 0 0 0 0
- 19 11 1 0 0 0 0
- 20 11 1 0 0 0 0
- 21 12 1 0 0 0 0
-M END
diff --git a/java/resources/cis_butene.mol b/java/resources/cis_butene.mol
deleted file mode 100644
index cc7f500..0000000
--- a/java/resources/cis_butene.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-cis-butene
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 16.8836 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2185 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8885 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2235 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
-M END
diff --git a/java/resources/contigous.mol b/java/resources/contigous.mol
deleted file mode 100644
index a3dc0b2..0000000
--- a/java/resources/contigous.mol
+++ /dev/null
@@ -1,150 +0,0 @@
-misc contiguous molecules
- ACD/Labs1001030138
-
- 69 75 0 0 0 0 0 0 0 0 2 V2000
- 11.2421 -6.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2421 -8.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0903 -6.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9386 -6.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9386 -8.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5455 -8.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3938 -8.8222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5456 -6.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3939 -6.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6974 -4.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6973 -6.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3940 -4.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0360 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6953 -4.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6433 -2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5647 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1333 -5.0667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2836 -5.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4164 -6.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9551 -6.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6525 -5.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7857 -6.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.2023 -6.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7245 -8.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6470 -8.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9551 -9.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4164 -9.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7000 -11.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6093 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.1927 -12.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7620 -14.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2453 -8.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8647 -13.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0927 -4.6360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4100 -6.0547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 22.1699 -5.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.1699 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.8816 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.0506 -7.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.7374 -7.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 23.4260 -5.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.0506 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.8816 -5.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 23.4260 -7.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.1722 -6.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.0506 -9.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.7374 -9.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.8816 -9.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 23.4260 -4.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.1699 -4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.7374 -6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6182 -7.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 25.7267 -3.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.5950 -3.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6182 -9.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.2196 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.8584 -3.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.4616 -7.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.4616 -9.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.1699 -8.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.0631 -6.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.8816 -8.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 24.5826 -4.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2667 -11.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6813 -10.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5047 -11.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3767 -10.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 25.8527 -7.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.4547 -5.4973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 4 5 1 0 0 0 0
- 7 6 2 0 0 0 0
- 8 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 1 2 1 0 0 0 0
- 1 9 2 0 0 0 0
- 11 10 1 0 0 0 0
- 8 11 2 0 0 0 0
- 9 8 1 0 0 0 0
- 9 12 1 0 0 0 0
- 5 2 2 0 0 0 0
- 12 10 2 0 0 0 0
- 13 10 1 0 0 0 0
- 14 13 1 0 0 0 0
- 15 13 2 0 0 0 0
- 16 12 1 0 0 0 0
- 17 3 1 0 0 0 0
- 19 18 1 0 0 0 0
- 21 20 1 0 0 0 0
- 22 21 1 0 0 0 0
- 23 22 1 0 0 0 0
- 23 18 1 0 0 0 0
- 20 19 1 0 0 0 0
- 20 24 2 0 0 0 0
- 19 25 2 0 0 0 0
- 24 26 1 0 0 0 0
- 25 27 1 0 0 0 0
- 26 27 2 0 0 0 0
- 28 26 1 0 0 0 0
- 29 27 1 0 0 0 0
- 30 29 1 0 0 0 0
- 31 30 2 0 0 0 0
- 32 24 1 0 0 0 0
- 33 30 1 0 0 0 0
- 34 21 1 0 0 0 0
- 35 22 1 0 0 0 0
- 37 36 1 0 0 0 0
- 41 36 1 0 0 0 0
- 42 36 1 0 0 0 0
- 36 50 1 1 0 0 0
- 39 37 1 0 0 0 0
- 44 37 1 0 0 0 0
- 60 37 1 6 0 0 0
- 43 38 1 0 0 0 0
- 40 38 1 0 0 0 0
- 39 38 1 0 0 0 0
- 62 38 1 6 0 0 0
- 46 39 1 0 0 0 0
- 39 61 1 1 0 0 0
- 47 40 1 0 0 0 0
- 40 51 1 1 0 0 0
- 52 40 1 0 0 0 0
- 45 41 1 0 0 0 0
- 49 41 1 0 0 0 0
- 63 41 1 6 0 0 0
- 43 42 1 0 0 0 0
- 45 44 1 0 0 0 0
- 48 46 1 0 0 0 0
- 55 47 1 0 0 0 0
- 48 47 1 0 0 0 0
- 54 49 1 0 0 0 0
- 56 49 1 6 0 0 0
- 58 52 1 0 0 0 0
- 54 53 1 0 0 0 0
- 57 53 1 0 0 0 0
- 59 55 1 0 0 0 0
- 59 58 1 0 0 0 0
- 64 48 1 0 0 0 0
- 65 59 1 0 0 0 0
- 66 65 1 0 0 0 0
- 67 65 2 0 0 0 0
- 68 45 1 0 0 0 0
- 69 52 1 0 0 0 0
-M ISO 4 18 12 21 12 22 12 23 12
-M END
diff --git a/java/resources/hexamethylbenzen.mol b/java/resources/hexamethylbenzen.mol
deleted file mode 100644
index 291d63e..0000000
--- a/java/resources/hexamethylbenzen.mol
+++ /dev/null
@@ -1,29 +0,0 @@
-
- ACD/Labs1006031526
-
- 12 12 0 0 0 0 0 0 0 0 1 V2000
- 9.8003 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8003 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1763 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5524 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5524 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1763 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1763 -5.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9284 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9284 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1763 -13.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4243 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4243 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 1 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 6 2 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 4 1 0 0 0 0
- 9 5 1 0 0 0 0
- 10 6 1 0 0 0 0
- 11 2 1 0 0 0 0
- 12 1 1 0 0 0 0
-M END
diff --git a/java/resources/logP.mr.txt b/java/resources/logP.mr.txt
deleted file mode 100644
index a55dfec..0000000
--- a/java/resources/logP.mr.txt
+++ /dev/null
@@ -1 +0,0 @@
-Oc1ccccc1OC 1.40(logP) 34.66(mr)
diff --git a/java/resources/multiple.mol b/java/resources/multiple.mol
deleted file mode 100644
index d31160e..0000000
--- a/java/resources/multiple.mol
+++ /dev/null
@@ -1,296 +0,0 @@
-test1
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- 10.8454 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -4.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -6.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0538 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -9.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8475 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2803 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0649 -7.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4507 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -11.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0538 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8475 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8766 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0158 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2221 -9.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0158 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7061 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8766 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4105 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5178 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7061 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5178 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 6 1 0 0 0 0
- 5 2 1 0 0 0 0
- 6 3 1 0 0 0 0
- 7 4 1 0 0 0 0
- 8 4 2 0 0 0 0
- 9 7 1 0 0 0 0
- 10 16 2 0 0 0 0
- 11 10 1 0 0 0 0
- 12 5 2 0 0 0 0
- 13 9 2 0 0 0 0
- 14 6 2 0 0 0 0
- 15 5 1 0 0 0 0
- 16 14 1 0 0 0 0
- 17 11 1 0 0 0 0
- 18 9 1 0 0 0 0
- 19 18 1 0 0 0 0
- 20 15 1 0 0 0 0
- 21 17 1 0 0 0 0
- 22 17 2 0 0 0 0
- 23 19 1 0 0 0 0
- 24 21 2 0 0 0 0
- 25 22 1 0 0 0 0
- 26 25 2 0 0 0 0
- 10 8 1 0 0 0 0
- 26 24 1 0 0 0 0
-M END
-> <ID> (1111)
-1111
-
-> <Descriptor 1> (1111)
-123
-
-$$$$
-test2
- TestMolecule 2
-
- 16 18 0 0 0 0 0 0 0 0 1 V2000
- 5.8468 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5999 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8468 -4.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3151 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0852 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3151 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0852 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9851 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5535 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5999 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7919 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5535 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7467 -4.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7919 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5535 -6.5351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0388 -5.3472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 1 2 0 0 0 0
- 6 5 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 2 1 0 0 0 0
- 9 4 1 0 0 0 0
- 10 3 1 0 0 0 0
- 11 9 2 0 0 0 0
- 12 6 1 0 0 0 0
- 13 8 2 0 0 0 0
- 14 12 2 0 0 0 0
- 15 9 1 0 0 0 0
- 16 11 1 0 0 0 0
- 8 10 1 0 0 0 0
- 6 4 2 0 0 0 0
- 14 11 1 0 0 0 0
-M END
-> <ID> (1111)
-1111
-
-> <Descriptor 1> (1111)
-123
-
-$$$$
-test3
- TestMolecule 3
-
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- 8.0184 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2232 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8059 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5858 -7.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8059 -4.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2232 -8.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5858 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3810 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5858 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8059 -2.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6481 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3810 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1837 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3810 -4.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6481 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8759 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8759 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2232 -11.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 4 1 1 0 0 0 0
- 5 2 1 0 0 0 0
- 6 3 1 0 0 0 0
- 7 4 1 0 0 0 0
- 8 2 1 0 0 0 0
- 9 6 1 0 0 0 0
- 10 6 1 0 0 0 0
- 11 7 1 0 0 0 0
- 12 7 1 0 0 0 0
- 13 5 2 0 0 0 0
- 14 5 1 0 0 0 0
- 15 8 1 0 0 0 0
- 16 8 1 0 0 0 0
- 17 9 1 0 0 0 0
- 18 10 1 0 0 0 0
- 19 11 1 0 0 0 0
- 20 12 1 0 0 0 0
- 21 13 1 0 0 0 0
- 22 14 2 0 0 0 0
- 23 15 1 0 0 0 0
- 24 16 1 0 0 0 0
- 25 22 1 0 0 0 0
- 26 24 1 0 0 0 0
- 26 23 1 0 0 0 0
- 25 21 2 0 0 0 0
-M END
-> <ID> (1111)
-1111
-
-> <Descriptor 1> (1111)
-123
-
-$$$$
-phenanzone
- -ISIS- 3D
-
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- 0.0250 1.3500 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0280 -0.0120 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2640 -0.4070 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0740 0.7460 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3090 1.8170 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2500 0.7680 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1250 2.1790 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1500 -0.9190 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5430 5.7950 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8330 4.9810 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4250 3.6620 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7230 3.1530 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4320 3.9740 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8430 5.2920 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5800 -1.4250 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9900 1.5400 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3480 2.8750 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8910 2.7360 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8520 -1.9540 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9570 -0.6600 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4930 -0.7990 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8590 6.8280 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3800 5.3780 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6530 3.0260 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8870 3.5810 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6180 5.9310 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 4 0 0 0 0
- 1 5 4 0 0 0 0
- 2 8 1 0 0 0 0
- 2 3 4 0 0 0 0
- 3 15 1 0 0 0 0
- 3 4 4 0 0 0 0
- 4 5 4 0 0 0 0
- 4 6 2 0 0 0 0
- 5 12 4 0 0 0 0
- 7 17 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 18 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 21 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 10 4 0 0 0 0
- 9 14 4 0 0 0 0
- 10 23 1 0 0 0 0
- 10 11 4 0 0 0 0
- 11 24 1 0 0 0 0
- 11 12 4 0 0 0 0
- 12 13 4 0 0 0 0
- 13 25 1 0 0 0 0
- 13 14 4 0 0 0 0
- 14 26 1 0 0 0 0
-M END
-
-$$$$
-antipyrin
- -ISIS- 3D
-
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- -0.0170 1.3940 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0020 -0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0540 2.2380 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0710 2.1740 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4860 -0.7130 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5040 -0.6870 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6320 3.5310 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3930 1.8070 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6580 3.5220 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1770 1.7880 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4660 -2.0940 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5210 -2.0680 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4680 4.7590 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0400 -2.7710 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8810 -0.1850 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8800 -0.1390 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0140 2.6830 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8400 1.2090 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3220 1.2100 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2710 4.3920 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8450 -2.6450 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9110 -2.6000 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8680 5.6500 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3290 4.7570 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8100 4.7580 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0550 -3.8510 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 4 0 0 0 0
- 1 4 4 0 0 0 0
- 1 3 4 0 0 0 0
- 2 5 4 0 0 0 0
- 2 6 4 0 0 0 0
- 3 8 1 0 0 0 0
- 3 7 4 0 0 0 0
- 4 9 4 0 0 0 0
- 4 10 2 0 0 0 0
- 5 15 1 0 0 0 0
- 5 11 4 0 0 0 0
- 6 16 1 0 0 0 0
- 6 12 4 0 0 0 0
- 7 13 1 0 0 0 0
- 7 9 4 0 0 0 0
- 8 18 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 19 1 0 0 0 0
- 9 20 1 0 0 0 0
- 11 21 1 0 0 0 0
- 11 14 4 0 0 0 0
- 12 22 1 0 0 0 0
- 12 14 4 0 0 0 0
- 13 24 1 0 0 0 0
- 13 23 1 0 0 0 0
- 13 25 1 0 0 0 0
- 14 26 1 0 0 0 0
-M END
-
-$$$$ \ No newline at end of file
diff --git a/java/resources/patty.txt b/java/resources/patty.txt
deleted file mode 100644
index 73e1ee4..0000000
--- a/java/resources/patty.txt
+++ /dev/null
@@ -1,4 +0,0 @@
-O=C hbacceptor1
-a aromat
-c1ccccc1 benzol
-[Cl;Br;I] hal \ No newline at end of file
diff --git a/java/resources/psa.txt b/java/resources/psa.txt
deleted file mode 100644
index c3761cc..0000000
--- a/java/resources/psa.txt
+++ /dev/null
@@ -1,20 +0,0 @@
-COCCc1ccc(OCC(O)CNC(C)C)cc1 metoprolol 102 50.72
-O=C3CN=C(c1ccccc1)c2cc(Cl)ccc2N3 nordiazepam 99 41.46
-CN3C(=O)CN=C(c1ccccc1)c2cc(Cl)ccc23 diazepam 97 32.67
-C=CCOc1ccccc1OCC(O)CNC(C)C oxprenolol 97 50.72
-Cc2cc(=O)n(c1ccccc1)n2C phenazone 97 26.94
-O=C3Nc1ccc(Cl)cc1C(c2ccccc2)=NC3O oxazepam 97 61.69
-C=CCc1ccccc1OCC(O)CNC(C)C alprenolol 96 41.49
-CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 practolol 95 70.59
-CC(C)NCC(O)COc1cccc2[nH]ccc12 pindolol 92 57.28
-O=C(O)c4cn(C1CC1)c3cc(N2CCNCC2)c(F)cc3c4=O ciprofloxacin 69 74.57
-Cc1ccccc1N3C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC3C metolazone 64 92.5 (+8.38 missed [S](-*)(-*)(=*)=*)
-NCC1CCC(C(=O)O)CC1 tranexamic acid 55 63.32
-CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 atenolol 54 84.58
-CCN1CCCC1CNC(=O)c2cc(S(N)(=O)=O)ccc2OC sulpiride 36 101.73 (+8.38 missed [S](-*)(-*)(=*)=*)
-OCC(O)C(O)C(O)C(O)CO mannitol 26 121.37
-O=C(O)P(=O)(O)O foscarnet 17 94.83 (+9,81 missed [P](-*)(-*)(=*)=*)
-O=C(O)c3cc(N=Nc2ccc(S(=O)(=O)Nc1ccccn1)cc2)ccc3O sulfasalazine 12 141.32 (+8.38 missed [S](-*)(-*)(=*)=*)
-O=C(O)c2cc(N=Nc1ccc(O)c(C(=O)O)c1)ccc2O olsalazine 2.3 139.78
-O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO lactulose 0.6 197.36
-OCC3OC(OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O)C(O)C(O)C3O raffinose 0.3 268.68
diff --git a/java/resources/renumbered.sdf b/java/resources/renumbered.sdf
deleted file mode 100644
index 32a9738..0000000
--- a/java/resources/renumbered.sdf
+++ /dev/null
@@ -1,120 +0,0 @@
-phenanzone.mol2
- -ISIS- 3D
-null
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- 0.0250 1.3500 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0280 -0.0120 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2640 -0.4070 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0740 0.7460 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3090 1.8170 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2500 0.7680 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1250 2.1790 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.1500 -0.9190 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5430 5.7950 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8330 4.9810 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4250 3.6620 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.7230 3.1530 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4320 3.9740 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8430 5.2920 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5800 -1.4250 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9900 1.5400 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3480 2.8750 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8910 2.7360 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8520 -1.9540 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.9570 -0.6600 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.4930 -0.7990 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8590 6.8280 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3800 5.3780 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6530 3.0260 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8870 3.5810 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6180 5.9310 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 7 1 0 0 0 0
- 1 2 4 0 0 0 0
- 1 5 4 0 0 0 0
- 2 8 1 0 0 0 0
- 2 3 4 0 0 0 0
- 3 15 1 0 0 0 0
- 3 4 4 0 0 0 0
- 4 5 4 0 0 0 0
- 4 6 2 0 0 0 0
- 5 12 4 0 0 0 0
- 7 17 1 0 0 0 0
- 7 16 1 0 0 0 0
- 7 18 1 0 0 0 0
- 8 20 1 0 0 0 0
- 8 19 1 0 0 0 0
- 8 21 1 0 0 0 0
- 9 22 1 0 0 0 0
- 9 10 4 0 0 0 0
- 9 14 4 0 0 0 0
- 10 23 1 0 0 0 0
- 10 11 4 0 0 0 0
- 11 24 1 0 0 0 0
- 11 12 4 0 0 0 0
- 12 13 4 0 0 0 0
- 13 25 1 0 0 0 0
- 13 14 4 0 0 0 0
- 14 26 1 0 0 0 0
-M END
-
-$$$$
-antipyrin.mol2
- -ISIS- 3D
-null
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- -0.0170 1.3940 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0020 -0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.0540 2.2380 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0710 2.1740 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4860 -0.7130 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5040 -0.6870 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6320 3.5310 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3930 1.8070 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6580 3.5220 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
- -2.1770 1.7880 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
- -0.4660 -2.0940 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5210 -2.0680 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.4680 4.7590 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0400 -2.7710 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8810 -0.1850 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8800 -0.1390 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0140 2.6830 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.8400 1.2090 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3220 1.2100 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
- -1.2710 4.3920 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.8450 -2.6450 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.9110 -2.6000 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.8680 5.6500 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3290 4.7570 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8100 4.7580 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0550 -3.8510 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 4 0 0 0 0
- 1 4 4 0 0 0 0
- 1 3 4 0 0 0 0
- 2 5 4 0 0 0 0
- 2 6 4 0 0 0 0
- 3 8 1 0 0 0 0
- 3 7 4 0 0 0 0
- 4 9 4 0 0 0 0
- 4 10 2 0 0 0 0
- 5 15 1 0 0 0 0
- 5 11 4 0 0 0 0
- 6 16 1 0 0 0 0
- 6 12 4 0 0 0 0
- 7 13 1 0 0 0 0
- 7 9 4 0 0 0 0
- 8 18 1 0 0 0 0
- 8 17 1 0 0 0 0
- 8 19 1 0 0 0 0
- 9 20 1 0 0 0 0
- 11 21 1 0 0 0 0
- 11 14 4 0 0 0 0
- 12 22 1 0 0 0 0
- 12 14 4 0 0 0 0
- 13 24 1 0 0 0 0
- 13 23 1 0 0 0 0
- 13 25 1 0 0 0 0
- 14 26 1 0 0 0 0
-M END
-
-$$$$ \ No newline at end of file
diff --git a/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol b/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol
deleted file mode 100644
index 0aca844..0000000
--- a/java/resources/smartsEvaluation/2-phenylnaphtho-oxazole.mol
+++ /dev/null
@@ -1,46 +0,0 @@
-2-phenylnaphtho[1,2-d][1,3]oxazole
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 19 22 0 0 0 0 0 0 0 0 1 V2000
- 27.8297 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 27.8297 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.6372 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 25.4448 -12.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 25.4448 -11.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.6372 -10.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.2523 -13.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.9943 -12.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 22.0730 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.7615 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.0730 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.6960 -16.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.0075 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6306 -14.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9421 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6306 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.0075 -12.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.6960 -13.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.1083 -14.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 6 2 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 4 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 8 2 0 0 0 0
- 7 19 1 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 18 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 19 1 0 0 0 0
- 11 12 2 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 2 0 0 0 0
- 13 18 1 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
- 16 17 1 0 0 0 0
- 17 18 2 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/2H-chromen-2-one.mol b/java/resources/smartsEvaluation/2H-chromen-2-one.mol
deleted file mode 100644
index 5043954..0000000
--- a/java/resources/smartsEvaluation/2H-chromen-2-one.mol
+++ /dev/null
@@ -1,28 +0,0 @@
-2H-chromen-2-one
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 11 12 0 0 0 0 0 0 0 0 1 V2000
- 15.3484 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 16.0134 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0134 -6.0498 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 17.3434 -3.7462 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 15.3484 -7.2016 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0
- 17.3434 -6.0498 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0
- 18.0084 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 18.0084 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.3384 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.3384 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.0034 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 3 6 1 0 0 0 0
- 4 7 2 0 0 0 0
- 4 8 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 9 1 0 0 0 0
- 8 10 2 0 0 0 0
- 9 11 2 0 0 0 0
- 10 11 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol b/java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol
deleted file mode 100644
index df06e7e..0000000
--- a/java/resources/smartsEvaluation/3-hydroxy-4-iminocyclohexa-2,5-dien-1-one.mol
+++ /dev/null
@@ -1,23 +0,0 @@
-3-hydroxy-4-iminocyclohexa-2,5-dien-1-one
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 9 9 0 0 0 0 0 0 0 0 1 V2000
- 16.6868 -5.8657 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8457 -4.6103 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4075 -6.0656 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8127 -3.6875 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6496 -5.1278 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4670 -6.3600 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3888 -6.9904 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.3679 -6.8545 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 2 1 0 0 0 0
- 5 2 2 0 0 0 0
- 6 5 1 0 0 0 0
- 7 6 1 0 0 0 0
- 8 7 2 0 0 0 0
- 8 1 1 0 0 0 0
- 9 6 2 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol b/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol
deleted file mode 100644
index 2acceac..0000000
--- a/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol
+++ /dev/null
@@ -1,23 +0,0 @@
-4-(methylimino)cyclohexa-2,5-dien-1-one
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 9 9 0 0 0 0 0 0 0 0 1 V2000
- 17.0888 -6.8970 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9513 -5.6389 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8764 -7.3987 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4666 -6.5683 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8439 -5.0005 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.8479 -5.7083 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.9567 -6.9496 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.0430 -7.8213 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.0621 -6.9571 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 3 1 0 0 0 0
- 5 2 2 0 0 0 0
- 6 5 1 0 0 0 0
- 7 6 1 0 0 0 0
- 8 7 2 0 0 0 0
- 8 1 1 0 0 0 0
- 9 6 2 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/4-chlorpyrimidin.mol b/java/resources/smartsEvaluation/4-chlorpyrimidin.mol
deleted file mode 100644
index a1f088f..0000000
--- a/java/resources/smartsEvaluation/4-chlorpyrimidin.mol
+++ /dev/null
@@ -1,19 +0,0 @@
-4-chlorpyrimidin
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 7 7 0 0 0 0 0 0 0 0 1 V2000
- 12.4065 -4.8406 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4533 -6.0573 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4366 -4.2077 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4991 -4.7834 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5549 -6.0012 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5194 -6.6277 0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3923 -2.6943 0.3907 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 1 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 6 2 1 0 0 0 0
- 7 3 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol b/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol
deleted file mode 100644
index 2473f33..0000000
--- a/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol
+++ /dev/null
@@ -1,25 +0,0 @@
-4-chlorpyrimidin_h
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 10 10 0 0 0 0 0 0 0 0 1 V2000
- 14.5058 -5.0464 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5546 -6.4262 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6762 -4.3264 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8812 -4.9799 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9301 -6.3597 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.7596 -7.0792 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6340 -2.6078 0.2781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6340 -4.5747 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7123 -6.9556 0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8018 -6.8316 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 1 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 6 2 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 1 1 0 0 0 0
- 9 2 1 0 0 0 0
- 10 5 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol b/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol
deleted file mode 100644
index 5a0d35f..0000000
--- a/java/resources/smartsEvaluation/5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane.mol
+++ /dev/null
@@ -1,49 +0,0 @@
-5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 21 23 0 0 0 0 0 0 0 0 1 V2000
- 14.4588 -9.9742 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0084 -9.0071 0.1648 S 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9065 -7.4627 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8063 -7.8254 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6675 -7.1375 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1948 -8.7445 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7874 -6.5911 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8956 -4.9493 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6846 -4.3295 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3954 -3.9491 -1.2754 N 0 0 0 0 0 0 0 0 0 0 0 0
- 18.0849 -5.4216 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.8313 -5.8972 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.9739 -4.9793 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5343 -4.5242 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4972 -4.7288 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6782 -3.1645 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8767 -2.5753 -0.4658 P 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5866 -3.8311 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8387 -2.9265 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.7675 -3.8872 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3640 -11.6660 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3 2 1 0 0 0 0
- 4 3 1 0 0 0 0
- 5 4 1 0 0 0 0
- 6 4 1 0 0 0 0
- 7 5 1 0 0 0 0
- 8 5 1 0 0 0 0
- 9 8 1 0 0 0 0
- 10 8 1 0 0 0 0
- 10 9 1 0 0 0 0
- 11 7 1 0 0 0 0
- 12 7 1 0 0 0 0
- 13 12 1 0 0 0 0
- 13 11 1 0 0 0 0
- 14 5 1 0 0 0 0
- 15 14 1 0 0 0 0
- 16 14 1 0 0 0 0
- 17 16 1 0 0 0 0
- 18 15 1 0 0 0 0
- 19 18 1 0 0 0 0
- 19 17 1 0 0 0 0
- 1 2 1 0 0 0 0
- 20 9 1 0 0 0 0
- 21 1 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol b/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol
deleted file mode 100644
index c23c0da..0000000
--- a/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol
+++ /dev/null
@@ -1,41 +0,0 @@
-5-cyclobutyl-2-cycloheptylphosphinane
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 17 19 0 0 0 0 0 0 0 0 1 V2000
- 11.5601 -7.2473 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9182 -5.7812 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8945 -6.3064 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0579 -5.1632 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1518 -6.8939 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9384 -7.7871 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1751 -6.6864 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6125 -7.4850 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6013 -8.5627 0.2967 P 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4289 -8.6482 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3401 -9.4580 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3497 -10.0100 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0690 -10.3513 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7372 -10.8208 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0702 -11.4419 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2826 -11.6494 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1815 -11.8748 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 4 3 1 0 0 0 0
- 4 2 1 0 0 0 0
- 5 3 1 0 0 0 0
- 6 5 1 0 0 0 0
- 7 5 1 0 0 0 0
- 8 7 1 0 0 0 0
- 9 6 1 0 0 0 0
- 10 9 1 0 0 0 0
- 10 8 1 0 0 0 0
- 11 10 1 0 0 0 0
- 12 11 1 0 0 0 0
- 13 11 1 0 0 0 0
- 14 12 1 0 0 0 0
- 15 13 1 0 0 0 0
- 16 14 1 0 0 0 0
- 17 16 1 0 0 0 0
- 17 15 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol b/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol
deleted file mode 100644
index 6f6efa2..0000000
--- a/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol
+++ /dev/null
@@ -1,23 +0,0 @@
-6-iminocyclohexa-1,4-diene-1,3-diol
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 9 9 0 0 0 0 0 0 0 0 1 V2000
- 16.6868 -5.8657 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8457 -4.6103 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4075 -6.0656 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8127 -3.6875 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6496 -5.1278 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4670 -6.3600 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3888 -6.9904 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.3679 -6.8545 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 2 1 0 0 0 0
- 5 2 2 0 0 0 0
- 6 5 1 0 0 0 0
- 7 6 1 0 0 0 0
- 8 7 2 0 0 0 0
- 8 1 1 0 0 0 0
- 9 6 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol
deleted file mode 100644
index dcdd2f5..0000000
--- a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-ol.mol
+++ /dev/null
@@ -1,59 +0,0 @@
-8-amino-3H-phenoxazin-3-ol
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 26 28 0 0 0 0 0 0 0 0 1 V2000
- 16.8415 -3.7720 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.1621 -4.9129 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.6179 -3.5988 1.7103 N 0 0 0 0 0 0 0 0 0 0 0 0
- 14.5595 -4.5433 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1962 -5.8402 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8956 -5.6437 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9131 -6.5367 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2428 -4.3348 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2609 -5.2278 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5962 -6.3278 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9197 -5.0165 1.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6484 -4.1408 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.3892 -5.0377 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.5065 -4.0278 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1387 -2.9584 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9047 -2.8440 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.6402 -4.7288 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
- 21.3144 -4.0532 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1539 -7.3305 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0016 -3.5417 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
- 11.8866 -6.9719 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0839 -5.5356 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4680 -5.8534 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.7493 -3.5846 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.7634 -2.2697 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7828 -2.1002 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 3 1 0 0 0 0
- 5 2 1 0 0 0 0
- 6 5 1 0 0 0 0
- 6 4 1 0 0 0 0
- 7 6 2 0 0 0 0
- 8 4 2 0 0 0 0
- 9 8 1 0 0 0 0
- 10 7 1 0 0 0 0
- 10 9 2 0 0 0 0
- 11 9 1 0 0 0 0
- 12 11 1 0 0 0 0
- 13 2 2 0 0 0 0
- 14 13 1 0 0 0 0
- 15 14 1 0 0 0 0
- 16 15 2 0 0 0 0
- 16 1 1 0 0 0 0
- 17 14 1 0 0 0 0
- 18 17 1 0 0 0 0
- 19 7 1 0 0 0 0
- 20 8 1 0 0 0 0
- 21 10 1 0 0 0 0
- 22 11 1 0 0 0 0
- 23 13 1 0 0 0 0
- 24 14 1 0 0 0 0
- 25 15 1 0 0 0 0
- 26 16 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol
deleted file mode 100644
index 949aa97..0000000
--- a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol
+++ /dev/null
@@ -1,41 +0,0 @@
-8-amino-3H-phenoxazin-3-one
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 17 19 0 0 0 0 0 0 0 0 1 V2000
- 16.6868 -5.8657 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8457 -4.6103 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4075 -6.0656 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2465 -4.9240 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8127 -3.6875 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.7171 -3.7269 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8801 -2.9037 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9789 -4.8871 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.3559 -3.8400 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0668 -2.6003 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0367 -4.9626 0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1267 -5.7337 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6496 -5.1278 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4670 -6.3600 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3888 -6.9904 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.3679 -6.8545 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 3 1 0 0 0 0
- 5 2 1 0 0 0 0
- 6 5 1 0 0 0 0
- 6 4 1 0 0 0 0
- 7 6 2 0 0 0 0
- 8 4 2 0 0 0 0
- 9 8 1 0 0 0 0
- 10 7 1 0 0 0 0
- 10 9 2 0 0 0 0
- 11 9 1 0 0 0 0
- 12 11 1 0 0 0 0
- 13 2 2 0 0 0 0
- 14 13 1 0 0 0 0
- 15 14 1 0 0 0 0
- 16 15 2 0 0 0 0
- 16 1 1 0 0 0 0
- 17 14 2 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol b/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol
deleted file mode 100644
index a63ee84..0000000
--- a/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol
+++ /dev/null
@@ -1,39 +0,0 @@
-9,10-dihydroxyphenanthrene
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 16 18 0 0 0 0 0 0 0 0 1 V2000
- 30.1198 -12.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 23.0621 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 23.0621 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 30.1198 -29.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0043 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0043 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9466 -41.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8889 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8889 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9466 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9466 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8889 -12.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.8889 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9466 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0043 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.0043 -12.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 10 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 11 16 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 2 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/TEST_1.mol b/java/resources/smartsEvaluation/TEST_1.mol
deleted file mode 100644
index 64363b1..0000000
--- a/java/resources/smartsEvaluation/TEST_1.mol
+++ /dev/null
@@ -1,31 +0,0 @@
-TEST_1
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 13 13 0 0 0 0 0 0 0 0 1 V2000
- 3.9852 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1152 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2552 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2552 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3884 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5199 -0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3864 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1152 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9852 -0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8507 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8503 1.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9805 2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7205 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 4 0 0 0 0
- 9 1 4 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 4 0 0 0 0
- 3 4 4 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 4 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 2 0 0 0 0
- 8 9 4 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 2 0 0 0 0
- 11 12 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/TEST_1_H.mol b/java/resources/smartsEvaluation/TEST_1_H.mol
deleted file mode 100644
index 4c514f4..0000000
--- a/java/resources/smartsEvaluation/TEST_1_H.mol
+++ /dev/null
@@ -1,40 +0,0 @@
-TEST_1_H
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 17 17 0 0 0 0 0 0 0 0 1 V2000
- 3.9852 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1152 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2552 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.2552 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3884 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.5199 -0.7474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 1.3864 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1152 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9852 -0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8507 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8503 1.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9805 2.2448 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
- 5.7205 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1125 1.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3351 0.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1125 -2.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7115 2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 4 0 0 0 0
- 9 1 4 0 0 0 0
- 1 10 1 0 0 0 0
- 2 3 4 0 0 0 0
- 2 14 1 0 0 0 0
- 3 4 4 0 0 0 0
- 3 15 1 0 0 0 0
- 4 5 1 0 0 0 0
- 4 8 4 0 0 0 0
- 5 6 1 0 0 0 0
- 5 7 2 0 0 0 0
- 8 9 4 0 0 0 0
- 8 16 1 0 0 0 0
- 10 11 1 0 0 0 0
- 10 13 2 0 0 0 0
- 11 12 1 0 0 0 0
- 11 17 1 0 0 0 0
-M END
-$$$$
diff --git a/java/resources/smartsEvaluation/TEST_2.mol b/java/resources/smartsEvaluation/TEST_2.mol
deleted file mode 100644
index b4f0bb5..0000000
--- a/java/resources/smartsEvaluation/TEST_2.mol
+++ /dev/null
@@ -1,36 +0,0 @@
-TEST_2
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 15 16 0 0 0 0 0 0 0 0999V2000
- 14.0242 -6.4270 0.0000 P 0 0 0 1 0 0 1 0 0 0 0 0
- 14.0242 -5.1384 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0
- 12.7356 -6.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0242 -7.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3129 -6.4270 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 15.9572 -5.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.9572 -7.5430 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 17.2458 -5.3110 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 15.3129 -8.6590 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0
- 17.2458 -7.5430 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0
- 17.8901 -6.4270 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0
- 17.8901 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1788 -6.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1788 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.8231 -5.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 1 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 7 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 9 2 0 0 0 0
- 7 10 1 0 0 0 0
- 8 11 2 0 0 0 0
- 8 12 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 13 1 0 0 0 0
- 12 14 2 0 0 0 0
- 13 15 2 0 0 0 0
- 14 15 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/TEST_3.mol b/java/resources/smartsEvaluation/TEST_3.mol
deleted file mode 100644
index 8ae9ba8..0000000
--- a/java/resources/smartsEvaluation/TEST_3.mol
+++ /dev/null
@@ -1,41 +0,0 @@
-TEST_3
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 17 19 0 0 0 0 0 0 0 0999V2000
- 0.0021 -0.0041 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0
- -0.0144 1.2129 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
- 1.2363 1.9914 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
- -1.1838 1.8973 0.0000 O 0 0 0 1 0 0 0 0 0 0 0 0
- 1.1895 3.2632 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- 2.4979 1.4237 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
- -1.2660 3.0272 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
- -0.0979 3.7491 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0
- 2.6117 1.1165 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- 3.5742 1.1891 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- -2.4855 3.4804 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- -0.1779 4.9167 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- 3.7890 0.5876 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- 4.7464 0.6598 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- -2.5381 4.6346 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- -1.3930 5.3460 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- 4.8552 0.3624 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 3 5 2 0 0 0 0
- 3 6 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 8 1 0 0 0 0
- 6 9 4 0 0 0 0
- 6 10 4 0 0 0 0
- 7 11 4 0 0 0 0
- 7 8 4 0 0 0 0
- 8 12 4 0 0 0 0
- 9 13 4 0 0 0 0
- 10 14 4 0 0 0 0
- 11 15 4 0 0 0 0
- 12 16 4 0 0 0 0
- 13 17 4 0 0 0 0
- 14 17 4 0 0 0 0
- 15 16 4 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/ab_unsat_carbonyl.mol b/java/resources/smartsEvaluation/ab_unsat_carbonyl.mol
deleted file mode 100644
index 67ab7fd..0000000
--- a/java/resources/smartsEvaluation/ab_unsat_carbonyl.mol
+++ /dev/null
@@ -1,16 +0,0 @@
-ab_unsat_carbonyl
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 6 5 0 0 0 0 0 0 0 0 1 V2000
- -0.0180 1.0970 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1070 1.7400 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.2490 3.1690 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.2890 3.9340 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6340 3.7420 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.3500 1.7460 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 2 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol b/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol
deleted file mode 100644
index 05db536..0000000
--- a/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol
+++ /dev/null
@@ -1,32 +0,0 @@
-ab_unsat_carbonyl_h
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 14 13 0 0 0 0 0 0 0 0 1 V2000
- 15.0105 -5.3202 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1808 -4.7218 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2843 -3.2566 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.2980 -2.5681 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6207 -2.6145 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7424 -4.5178 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.0800 -6.3164 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9519 -5.3483 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7554 -2.5498 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6417 -1.6981 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
- 18.3492 -3.1709 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3575 -4.2743 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0796 -5.0652 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.9533 -3.6845 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 1 6 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 5 1 0 0 0 0
- 3 4 2 0 0 0 0
- 7 1 1 0 0 0 0
- 8 2 1 0 0 0 0
- 9 5 1 0 0 0 0
- 10 5 1 0 0 0 0
- 11 5 1 0 0 0 0
- 12 6 1 0 0 0 0
- 13 6 1 0 0 0 0
- 14 6 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/actinides.mol b/java/resources/smartsEvaluation/actinides.mol
deleted file mode 100644
index a92d50f..0000000
--- a/java/resources/smartsEvaluation/actinides.mol
+++ /dev/null
@@ -1,53 +0,0 @@
-actinides
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 21 26 0 0 0 0 0 0 0 0 2 V2000
- 17.7518 -1.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8648 -3.2578 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9341 -3.4481 0.0000 Ac 0 0 0 0 0 0 0 0 0 0 0 0
- 10.9341 -4.5662 0.0000 Am 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1165 -5.6922 0.0000 Md 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8056 -5.6922 0.0000 No 0 5 0 0 0 0 0 0 0 0 0 0
- 12.8056 -4.5662 0.0000 Cm 0 5 0 0 0 0 0 0 0 0 0 0
- 12.9959 -3.4481 0.0000 Th 0 5 0 0 0 0 0 0 0 0 0 0
- 14.6770 -3.4481 0.0000 Pa 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8673 -4.5662 0.0000 Bk 0 5 0 0 0 0 0 0 0 0 0 0
- 14.8673 -5.5099 0.0000 Lr 0 0 0 0 0 0 0 0 0 0 0 0
- 16.3660 -3.4481 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1757 -4.3838 0.0000 Cf 0 0 0 0 0 0 0 0 0 0 0 0
- 18.0472 -4.3838 0.0000 Es 0 0 0 0 0 0 0 0 0 0 0 0
- 19.5459 -3.0675 0.0000 Pu 0 0 0 0 0 0 0 0 0 0 0 0
- 19.7363 -4.3838 0.0000 Fm 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5532 -2.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 20.7043 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 20.9759 -5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8673 -1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3854 -7.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 4 7 1 0 0 0 0
- 3 8 1 0 0 0 0
- 8 7 1 0 0 0 0
- 7 6 1 0 0 0 0
- 8 9 1 0 0 0 0
- 7 10 1 0 0 0 0
- 6 11 1 0 0 0 0
- 10 11 1 0 0 0 0
- 9 12 1 0 0 0 0
- 10 13 1 0 0 0 0
- 9 10 1 0 0 0 0
- 12 13 1 0 0 0 0
- 13 14 1 0 0 0 0
- 2 14 1 0 0 0 0
- 2 15 1 0 0 0 0
- 14 16 1 0 0 0 0
- 15 16 1 0 0 0 0
- 17 3 1 0 0 0 0
- 18 15 1 0 0 0 0
- 19 16 1 0 0 0 0
- 20 9 1 0 0 0 0
- 21 11 1 0 0 0 0
-M CHG 4 6 -1 7 -1 8 -1 10 -1
-M END
diff --git a/java/resources/smartsEvaluation/alkali_elements.mol b/java/resources/smartsEvaluation/alkali_elements.mol
deleted file mode 100644
index ea0c7ea..0000000
--- a/java/resources/smartsEvaluation/alkali_elements.mol
+++ /dev/null
@@ -1,17 +0,0 @@
-alkali_elements
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 6 5 0 0 0 0 0 0 0 0 2 V2000
- 4.7880 -3.8887 0.0000 Li 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5867 -3.5847 0.0000 Na 0 5 0 0 0 0 0 0 0 0 0 0
- 8.9807 -3.5847 0.0000 K 0 5 0 0 0 0 0 0 0 0 0 0
- 11.9700 -3.5847 0.0000 Rb 0 5 0 0 0 0 0 0 0 0 0 0
- 14.9593 -3.8887 0.0000 Cs 0 5 0 0 0 0 0 0 0 0 0 0
- 17.0493 -3.8887 0.0000 Fr 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
-M CHG 4 2 -1 3 -1 4 -1 5 -1
-M END
diff --git a/java/resources/smartsEvaluation/boron_group.mol b/java/resources/smartsEvaluation/boron_group.mol
deleted file mode 100644
index 482e7a7..0000000
--- a/java/resources/smartsEvaluation/boron_group.mol
+++ /dev/null
@@ -1,15 +0,0 @@
-boron_group
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 5 4 0 0 0 0 0 0 0 0 2 V2000
- 7.1820 -3.8887 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6767 -3.8887 0.0000 Al 0 3 0 0 0 0 0 0 0 0 0 0
- 11.0707 -3.8887 0.0000 Ga 0 3 0 0 0 0 0 0 0 0 0 0
- 14.3640 -3.8887 0.0000 In 0 3 0 0 0 0 0 0 0 0 0 0
- 17.0493 -3.8887 0.0000 Tl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
-M CHG 3 2 1 3 1 4 1
-M END
diff --git a/java/resources/smartsEvaluation/butan.mol b/java/resources/smartsEvaluation/butan.mol
deleted file mode 100644
index e881f05..0000000
--- a/java/resources/smartsEvaluation/butan.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-butan
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 5.1807 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4100 -4.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0693 -6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8047 -4.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 2 1 0 0 0 0
- 4 3 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/butene.mol b/java/resources/smartsEvaluation/butene.mol
deleted file mode 100644
index 94a6355..0000000
--- a/java/resources/smartsEvaluation/butene.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-butene
- -ISIS- 2D
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 17.9805 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5581 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.2325 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8035 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/cis_butene.mol b/java/resources/smartsEvaluation/cis_butene.mol
deleted file mode 100644
index cc7f500..0000000
--- a/java/resources/smartsEvaluation/cis_butene.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-cis-butene
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 16.8836 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2185 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8885 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2235 -2.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/di_halogen_ethyl.mol b/java/resources/smartsEvaluation/di_halogen_ethyl.mol
deleted file mode 100644
index 3bee9c2..0000000
--- a/java/resources/smartsEvaluation/di_halogen_ethyl.mol
+++ /dev/null
@@ -1,42 +0,0 @@
-di_halogen_ethyl
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 19 18 0 0 0 0 0 0 0 0 1 V2000
- 6.2827 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3727 -9.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2720 -7.7773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0813 -11.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4860 -5.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1607 -4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5867 -15.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3727 -14.9593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 14.0600 -3.2933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4647 -6.8780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5867 -17.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7667 -10.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4753 -17.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.4647 -15.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9593 -16.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8587 -15.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.1627 -13.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.7580 -16.7580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3533 -14.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 2 1 0 0 0 0
- 4 2 1 0 0 0 0
- 5 1 1 0 0 0 0
- 6 5 1 0 0 0 0
- 7 1 1 0 0 0 0
- 8 7 1 0 0 0 0
- 9 6 1 0 0 0 0
- 10 6 1 0 0 0 0
- 11 7 1 0 0 0 0
- 12 2 1 0 0 0 0
- 13 7 1 0 0 0 0
- 14 13 1 0 0 0 0
- 15 14 1 0 0 0 0
- 16 15 1 0 0 0 0
- 17 16 1 0 0 0 0
- 18 16 1 0 0 0 0
- 19 16 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/earth_alkanline.mol b/java/resources/smartsEvaluation/earth_alkanline.mol
deleted file mode 100644
index 7b31a0d..0000000
--- a/java/resources/smartsEvaluation/earth_alkanline.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-earth_alkanline
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 6 0 0 0 0 0 0 0 0 0 2 V2000
- 6.2827 -3.5847 0.0000 Be 0 2 0 0 0 0 0 0 0 0 0 0
- 8.0813 -3.5847 0.0000 Mg 0 2 0 0 0 0 0 0 0 0 0 0
- 9.8800 -3.5847 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0
- 11.9700 -3.5847 0.0000 Sr 0 2 0 0 0 0 0 0 0 0 0 0
- 13.7687 -3.5847 0.0000 Ba 0 2 0 0 0 0 0 0 0 0 0 0
- 15.8587 -3.5847 0.0000 Ra 0 2 0 0 0 0 0 0 0 0 0 0
-M CHG 6 1 2 2 2 3 2 4 2 5 2 6 2
-M END
diff --git a/java/resources/smartsEvaluation/ethan.mol b/java/resources/smartsEvaluation/ethan.mol
deleted file mode 100644
index 49fd26b..0000000
--- a/java/resources/smartsEvaluation/ethan.mol
+++ /dev/null
@@ -1,8 +0,0 @@
-ethan
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 2 1 0 0 0 0 0 0 0 0 1 V2000
- 6.9667 -5.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0193 -5.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/evaluation.txt b/java/resources/smartsEvaluation/evaluation.txt
deleted file mode 100644
index 6e7eec7..0000000
--- a/java/resources/smartsEvaluation/evaluation.txt
+++ /dev/null
@@ -1,130 +0,0 @@
-####################################################################################################################
-# SMARTS evaluation definitions:
-# SMARTSpattern SMARTSdescription moleculeList
-#
-# where moleculeList can be of type:
-# mol1 mol2 mol3 which means that this SMARTSpattern should NOT occure in these molecules
-# mol1#1#5#22 which means that this SMARTSpattern should occure at atoms 1,5 and 22 of this molecule
-# mol1#1 mol2#8 which means that this SMARTSpattern should occure at molecule1/atom 1 and molecule2/atom 8
-# mol1#1 mol2 which means that this SMARTSpattern should occure at molecule1/atom 1 and NOT in molecule2
-# mol1#-1 mol2#-1 which means that this SMARTSpattern should occure at molecule1 and in molecule2, in both with undefined atom positions
-# mol1#-1 mol2 which means that this SMARTSpattern should occure at molecule1 and NOT in molecule2
-#
-####################################################################################################################
-###############################
-## cis/trans detection
-###############################
-CC=CC a_carbon_in_abcd_with_trans butene#1#4 trans-butene#1#4 cis-butene#1#4
-C\C=C/C a_carbon_in_abcd_with_trans butene trans-butene
-C/C=C\C a_carbon_in_abcd_with_trans butene trans-butene
-C/C=C/C a_carbon_in_abcd_with_trans butene trans-butene#1#4
-C/?C=C/?C a_carbon_in_abcd_with_trans butene#1#4 trans-butene#1#4
-C\C=C\C a_carbon_in_abcd_with_cis butene cis-butene
-C/C=C/C a_carbon_in_abcd_with_cis butene cis-butene
-C/C=C\C a_carbon_in_abcd_with_cis butene cis-butene#1
-C\C=C/C a_carbon_in_abcd_with_cis butene cis-butene#4
-C/?C=C\?C a_carbon_in_abcd_with_cis butene#1#4 cis-butene#1
-C\?C=C/?C a_carbon_in_abcd_with_cis butene#1#4 cis-butene#4
-# this can not be found for MDL SDF import, because JOELib's auto-assign method assign C/C=C/C !!!
-C\C=C\C a_carbon_in_abcd_with_trans butene trans-butene
-###############################
-## misc
-###############################
-[#8][#1] hydroxy_group_explicit_h 8-amino-3H-phenoxazin-3-ol#17
-[#8;H1] hydroxy_group 8-amino-3H-phenoxazin-3-ol#17 6-iminocyclohexa-1,4-diene-1,3-diol#4#9 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#1
-[*;!#6;r3] heteroatoms_in_3-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#10
-[*;r3] 3_ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#8#9#10
-[*;r4] 4_ring 5-cyclobutyl-2-cycloheptylphosphinane#1#2#3#4
-[*;r7] 7_ring 5-cyclobutyl-2-cycloheptylphosphinane#11#12#13#14#15#16#17
-[*;!#6;r6] hetero_in_6-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#17#18
-[#7;!#6;r6] N_in_6-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#18
-[#15;!#6;r6] P_in_6-ring 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#17
-[*;!#6;H1] het_atoms_with_H 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#1#10#18#17
-[#7][#1] N_explicit_h 8-amino-3H-phenoxazin-3-ol#11 8-amino-3H-phenoxazin-3-one#11
-[#7]:c N_in_aromatic_bonds_with_C pyridine#6 8-amino-3H-phenoxazin-3-one#3
-[n] aromatic_N pyridine#6
-[a] aromatic pyridine#1#2#3#4#5#6 8-amino-3H-phenoxazin-3-one#1#2#3#4#5#6#7#8#9#10#13#14#15#16
-[a] aromatic pyridine#-1 8-amino-3H-phenoxazin-3-one#-1 phenol#-1
-*@*!@*@* ring_nbr_of_non-ring_bonds_that_connect_rings 5-cyclobutyl-2-cycloheptylphosphinane#1#4#6#7#8#9#12#13
-[*;r]!@[*;r] non-ring_bonds_that_connect_rings 5-cyclobutyl-2-cycloheptylphosphinane#3#5#10#11
-O!:a:a O_in_non-aromatic_bonds_to_an_a phenol#7 8-amino-3H-phenoxazin-3-one#17
-[*;!#6;!#1]~[*;!#6;!#1] het-het_bonds 5-[1-cyclobutyl-2-[(hydroxythio)oxy]-1-(3-methylaziridin-2-yl)propyl]-1,3-azaphosphinane#1#2#3 8-amino-3H-phenoxazin-3-ol
-[*;!#6;!#1]~[*;!#6;!#1] het-het_bonds {(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium#2#3#4#5#6#7#12#13#14#15
-[O]-[O] peroxide_NoKey peroxide#1#2
-[OH1]-[OH1] hydroperoxide_NoKey peroxide#1#2
-[*;r4] atoms_in_4_ring_Key11 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#1#2#3#4
-[#7](~[#8])(~[#6])~[#6] N_connected_to_1_O_and_2_C_Key13 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#5
-[#16]-[#16] S_atoms_in_S-S_groups_Key14 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#8#9
-[#6](~[#8])(~[#8])~[#8] C_connected_to_3_O_Key15 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#10
-[*;!#6;!#1;r3] heteroatoms_in_3-membered_rings_Key16 {[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol#15#16
-###############################
-## ALTANA Pharma, Germany Tests
-###############################
-[#6][NH][OH,O-] hydroxylamin hydroxylamin#1 TEST_1#10
-[#6][NH][OH,O-] hydroxylamin hydroxylamin_H#1 TEST_1_H#10
-[*;!#1;!#5;!#6;!#14;!#7;!#15;!#8;!#16;!#9;!#17;!#35;!#53] metal hydroxylamin phenol pyridine 5-cyclobutyl-2-cycloheptylphosphinane 8-amino-3H-phenoxazin-3-ol
-[#1] explicit_hydrogen water#2#3
-[OH2] water water#1
-[*;!#1] all_except_hydrogen water#1 8-amino-3H-phenoxazin-3-ol#1#2#3#4#5#6#7#8#9#10#11#13#14#15#16#17
-O=[$(C);$(C-[*!r!N!O])]-[$(C);$(C-[*!r!N!O!S])]=[$(C);$(C-[*!r!N!O!S])] ab_unsat_carbonyl ab_unsat_carbonyl_h#4
-O=[$(C);$(C-[*!r!N!O])]-[$(C);$(C-[*!r!N!O!S])]=[$(C);$(C-[*!r!N!O!S])] ab_unsat_carbonyl ab_unsat_carbonyl#4
-[#6]1(~[*!r!G7])~[#6]([*!r!G7])~[#6](~[G7])~[#7]~[#6](~[#7]1)[*!r!G7] pyrimidin_derivat_with_nonHalogen_at_2_5_6_and_halogen_at_4_explicit_nbr pyrimidin_derivat#2
-C[$([CH1]),$(CC)]([G7])([G7]) di_halogen_ethyl_connected_to_H_or_C di_halogen_ethyl#1#5#13
-[$([#6]);$(*~[*!r!G7]),$([*!H0])]1~[$([#6]);$(*~[*!r!G7]),$([*!H0])]~[#6](~[G7])~[#7]~[$([#6]);$(*~[*!r!G7]),$([*!H0])]~[#7]1 pyrimidin_derivat_with_nonHalogen_at_2_5_6_and_halogen_at_4_h_allowed pyrimidin_derivat#2 4-chlorpyrimidin#2
-[$(c);$(*~[*!r!G7]),$([*!H0])]1~[$(c);$(*~[*!r!G7]),$([*!H0])]~c(~[G7])~n~[$([c]);$(*~[*!r!G7]),$([*!H0])]~n1 pyrimidin_with_nonHalogen_at_2_5_6_and_halogen_at_4_h_allowed pyrimidin_derivat#2 4-chlorpyrimidin#2
-[*!r!G7,#1] notHalogenOrH 4-chlorpyrimidin 4-chlorpyrimidin_h#8#9#10
-[$(C);!$(C~[*;R,N,O])] Knock65CNonRNO knockout65#1
-###############################
-#### recognize explicite hydrogens flag : FALSE ####
-# joelib.smarts.ParseSmart.ParseSmart.anyRecognizesExpliciteHydrogens=false
-* all_atoms hydroxylamin_H#1#2#3#4
-#### recognize explicite hydrogens flag :TRUE ####
-# joelib.smarts.ParseSmart.ParseSmart.anyRecognizesExpliciteHydrogens=true
-#* all_atoms hydroxylamin_H#1#2#3#4#5#6#7#8#9#10#11
-###############################
-###############################
-## Stephen Jelfs
-###############################
-[CH3Q1] terminal_methyl ethan#1#2
-[CH3Q1] terminal_methyl propan#1#3
-[CH3Q1] terminal_methyl butan#1#4
-[CH3]C terminal_ethyl ethan#1#2
-[CH3]C terminal_ethyl propan#1#3
-[CH3]C terminal_ethyl butan#1#4
-###############################
-###############################
-## aromaticity model
-###############################
-### inner ring problem
-[a] aromatic pyrene-4,5-diol#2#3#5#6#7#8#9#10#11#12#13#14#15#16#17#18
-[a] aromatic 9,10-dihydroxyphenanthrene#2#3#5#6#7#8#9#10#11#12#13#14#15#16
-###misc
-c1ccc2c(c1)C=CC(=O)O2 2H-chromen-2-one TEST_3
-*!@* 2H-chromen-2-one TEST_3#1#2#3#6
-[#6rQ3]=!@[!#6] 2H-chromen-2-one TEST_3#2
-c1ccc2c(c1)C=CC(=O)O2 2H-chromen-2-one TEST_2
-c1ccc2c(c1)C=CC(=O)O2 2H-chromen-2-one 2H-chromen-2-one
-c1ccc2ocnc2c1 c1ccc2ocnc2c1 2-phenylnaphtho[1,2-d][1,3]oxazole#13
-###############################
-## RECAP-SMARTS pattern
-###############################
-[$([NX3]~*);!$([NX3]C=[G6]);!$([NX3]S(=O)=O)]~* amine-bond recap#1#7
-[$([OD2;H0](C)C);!$([OD2](*)C=O)] etherO-bond recap#8
-[NX4]~* quatN-bond recap#11
-n-C nC-bond recap#19
-c-c biphenyl-bond recap#25#26
-[$([NX3]C=[G6]);!$([NX3]C(=O)[NX3])]C=O amideN-bond recap#35#56
-[OD2]C=O esterO-bond recap#42
-[NX3]C(=O)[NX3] ureaC-bond recap#47#49
-C=C olefin-bond recap#52#53
-[N;r6]([C;r6]=O)C lactamN-bond recap#56
-[NX3]S(=O)=O sulphonamide-bond recap#65
-###############################
-## groups
-###############################
-[#89,#90,#91,#92,#93,#94,#95,#96,#97,#98,#99,#100,#101,#102,#103] Actinides_Key4 actinides#2#3#4#5#6#7#8#9#10#11#12#13#14#15#16
-[#57,#58,#59,#60,#61,#62,#63,#64,#65,#66,#67,#68,#69,#70,#71] Lanthanides_Key6 lanthanides#1#2#3#4#5#6#7#8#9#10#11#12#13#14#15 lanthanides2#1#2#3#4#5#6#7#8#9#10#11#12#13#14#15
-[#4,#12,#20,#38,#56,#88] alkaline_earth_elements_Key10 earth_alkanline#1#2#3#4#5#6
-[#5,#13,#31,#49,#81] group_IIIA_elements_Key18 boron_group#1#2#3#4#5
-[#3,#11,#19,#37,#55,#87] alkali_(group_IA)_elements_Key35 alkali_elements#1#2#3#4#5#6
-[#2,#10,#18,#36,#54,#85,#86] other_elements_(He,Ne,Ar,Kr,Xe,Rn,At)_Key44 he_group#1#2#3#4#5#6
diff --git a/java/resources/smartsEvaluation/he_group.mol b/java/resources/smartsEvaluation/he_group.mol
deleted file mode 100644
index 1e31a76..0000000
--- a/java/resources/smartsEvaluation/he_group.mol
+++ /dev/null
@@ -1,11 +0,0 @@
-he_group
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 6 0 0 0 0 0 0 0 0 0 1 V2000
- 5.6873 -5.9787 0.0000 He 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3727 -5.9787 0.0000 Ne 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0707 -5.9787 0.0000 Ar 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7687 -5.6873 0.0000 Kr 0 0 0 0 0 0 0 0 0 0 0 0
- 15.8587 -5.6873 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0
- 19.1520 -5.6873 0.0000 Rn 0 0 0 0 0 0 0 0 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/hydroxylamin.mol b/java/resources/smartsEvaluation/hydroxylamin.mol
deleted file mode 100644
index ff13a0f..0000000
--- a/java/resources/smartsEvaluation/hydroxylamin.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-hydroxylamin
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 6.5867 -8.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6873 -6.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3727 -8.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8800 -8.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 4 3 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/hydroxylamin_H.mol b/java/resources/smartsEvaluation/hydroxylamin_H.mol
deleted file mode 100644
index 7e28ce7..0000000
--- a/java/resources/smartsEvaluation/hydroxylamin_H.mol
+++ /dev/null
@@ -1,27 +0,0 @@
-hydroxylamin_H
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 11 10 0 0 0 0 0 0 0 0 1 V2000
- 6.5867 -8.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6873 -6.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3727 -8.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8800 -8.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 6.2741 -8.9255 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
- 6.3452 -8.7998 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6095 -7.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9427 -6.2965 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9426 -6.2968 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4318 -7.7810 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
- 10.0194 -9.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 1 5 1 0 0 0 0
- 1 6 1 0 0 0 0
- 2 7 1 0 0 0 0
- 2 8 1 0 0 0 0
- 2 9 1 0 0 0 0
- 4 3 1 0 0 0 0
- 3 10 1 0 0 0 0
- 4 11 1 0 0 0 0
-M END
-$$$$
diff --git a/java/resources/smartsEvaluation/knockout65.mol b/java/resources/smartsEvaluation/knockout65.mol
deleted file mode 100644
index 73d4612..0000000
--- a/java/resources/smartsEvaluation/knockout65.mol
+++ /dev/null
@@ -1,29 +0,0 @@
-knockout65
- MOE2002 2D
-
- 12 11 0 0 0 0 0 0 0 0 1 V2000
- -0.6310 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0480 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1930 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.0450 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- -1.8720 1.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3760 0.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -2.3760 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6380 1.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.6100 -0.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.1080 -1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1.6190 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- -0.6410 -1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 3 2 0 0 0 0
- 1 4 1 0 0 0 0
- 1 2 1 0 0 0 0
- 2 5 1 0 0 0 0
- 2 8 2 0 0 0 0
- 3 9 1 0 0 0 0
- 4 12 3 0 0 0 0
- 5 7 1 0 0 0 0
- 5 6 1 0 0 0 0
- 9 11 1 0 0 0 0
- 9 10 1 0 0 0 0
-M END
-$$$$
diff --git a/java/resources/smartsEvaluation/lanthanides.mol b/java/resources/smartsEvaluation/lanthanides.mol
deleted file mode 100644
index 3d7984a..0000000
--- a/java/resources/smartsEvaluation/lanthanides.mol
+++ /dev/null
@@ -1,48 +0,0 @@
-lanthanides
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 18 24 0 0 0 0 0 0 0 0 2 V2000
- 3.5847 -3.5847 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0
- 3.2933 -5.3833 0.0000 Tb 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6873 -3.5847 0.0000 Ce 0 0 0 0 0 0 0 0 0 0 0 0
- 5.6873 -5.3833 0.0000 Dy 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0813 -3.5847 0.0000 Pr 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7773 -5.3833 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1713 -3.5847 0.0000 Nd 0 0 0 0 0 0 0 0 0 0 0 0
- 10.1713 -5.3833 0.0000 Er 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5653 -3.5847 0.0000 Pm 0 0 0 0 0 0 0 0 0 0 0 0
- 12.5653 -5.3833 0.0000 Tm 0 0 0 0 0 0 0 0 0 0 0 0
- 14.9593 -3.2933 0.0000 Sm 0 5 0 0 0 0 0 0 0 0 0 0
- 15.5547 -5.3833 0.0000 Yb 0 5 0 0 0 0 0 0 0 0 0 0
- 17.0493 -2.9893 0.0000 Eu 0 5 0 0 0 0 0 0 0 0 0 0
- 18.2527 -5.0920 0.0000 Lu 0 0 0 0 0 0 0 0 0 0 0 0
- 19.4433 -2.9893 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6980 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.0900 -5.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 21.2420 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 4 6 1 0 0 0 0
- 5 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 6 8 1 0 0 0 0
- 7 9 1 0 0 0 0
- 9 10 1 0 0 0 0
- 8 10 1 0 0 0 0
- 9 11 1 0 0 0 0
- 11 12 1 0 0 0 0
- 10 12 1 0 0 0 0
- 11 13 1 0 0 0 0
- 13 14 1 0 0 0 0
- 12 14 1 0 0 0 0
- 13 15 1 0 0 0 0
- 15 14 1 0 0 0 0
- 16 1 1 0 0 0 0
- 17 2 1 0 0 0 0
- 18 15 1 0 0 0 0
-M CHG 3 11 -1 12 -1 13 -1
-M END
diff --git a/java/resources/smartsEvaluation/lanthanides2.mol b/java/resources/smartsEvaluation/lanthanides2.mol
deleted file mode 100644
index fa23d8c..0000000
--- a/java/resources/smartsEvaluation/lanthanides2.mol
+++ /dev/null
@@ -1,22 +0,0 @@
-lanthanides2
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 15 0 0 0 0 0 0 0 0 0 3 V2000
- 3.5847 -3.5847 0.0000 La 0 1 0 0 0 0 0 0 0 0 0 0
- 5.6873 -3.5847 0.0000 Ce 0 1 0 0 0 0 0 0 0 0 0 0
- 8.0813 -3.5847 0.0000 Pr 0 1 0 0 0 0 0 0 0 0 0 0
- 10.1713 -3.5847 0.0000 Nd 0 1 0 0 0 0 0 0 0 0 0 0
- 12.5653 -3.5847 0.0000 Pm 0 1 0 0 0 0 0 0 0 0 0 0
- 14.9593 -3.2933 0.0000 Sm 0 2 0 0 0 0 0 0 0 0 0 0
- 17.0493 -2.9893 0.0000 Eu 0 2 0 0 0 0 0 0 0 0 0 0
- 19.4433 -2.9893 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0
- 3.2933 -5.3833 0.0000 Tb 0 1 0 0 0 0 0 0 0 0 0 0
- 5.6873 -5.3833 0.0000 Dy 0 1 0 0 0 0 0 0 0 0 0 0
- 7.7773 -5.3833 0.0000 Ho 0 1 0 0 0 0 0 0 0 0 0 0
- 10.1713 -5.3833 0.0000 Er 0 1 0 0 0 0 0 0 0 0 0 0
- 12.5653 -5.3833 0.0000 Tm 0 1 0 0 0 0 0 0 0 0 0 0
- 15.5547 -5.3833 0.0000 Yb 0 2 0 0 0 0 0 0 0 0 0 0
- 18.2527 -5.0920 0.0000 Lu 0 1 0 0 0 0 0 0 0 0 0 0
-M CHG 8 1 3 2 3 3 3 4 3 5 3 6 2 7 2 8 3
-M CHG 7 9 3 10 3 11 3 12 3 13 3 14 2 15 3
-M END
diff --git a/java/resources/smartsEvaluation/peroxide.mol b/java/resources/smartsEvaluation/peroxide.mol
deleted file mode 100644
index 86b6725..0000000
--- a/java/resources/smartsEvaluation/peroxide.mol
+++ /dev/null
@@ -1,10 +0,0 @@
-peroxide
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 6.8780 -8.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4753 -8.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6660 -6.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 2 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/phenol.mol b/java/resources/smartsEvaluation/phenol.mol
deleted file mode 100644
index 7dbb177..0000000
--- a/java/resources/smartsEvaluation/phenol.mol
+++ /dev/null
@@ -1,19 +0,0 @@
-phenol
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 7 7 0 0 0 0 0 0 0 0 1 V2000
- 6.5867 -6.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5867 -8.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.4860 -5.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8800 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8800 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9807 -10.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2720 -12.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 1 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 2 6 1 0 0 0 0
- 7 6 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/propan.mol b/java/resources/smartsEvaluation/propan.mol
deleted file mode 100644
index c922539..0000000
--- a/java/resources/smartsEvaluation/propan.mol
+++ /dev/null
@@ -1,10 +0,0 @@
-propan
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 6.3713 -6.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9047 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.4380 -7.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 2 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/pyrene-4,5-diol.mol b/java/resources/smartsEvaluation/pyrene-4,5-diol.mol
deleted file mode 100644
index 28363fc..0000000
--- a/java/resources/smartsEvaluation/pyrene-4,5-diol.mol
+++ /dev/null
@@ -1,44 +0,0 @@
-pyrene-4,5-diol
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 18 21 0 0 0 0 0 0 0 0 1 V2000
- 11.0010 -19.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2430 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0010 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5170 -12.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2430 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0010 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2430 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7270 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.9690 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.4530 -4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.6950 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.4530 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.6950 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.4530 -19.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.9690 -19.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7270 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.9690 -12.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.7270 -8.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 16 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 5 1 0 0 0 0
- 5 6 2 0 0 0 0
- 5 18 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 2 0 0 0 0
- 8 9 1 0 0 0 0
- 9 10 2 0 0 0 0
- 9 18 1 0 0 0 0
- 10 11 1 0 0 0 0
- 11 12 2 0 0 0 0
- 12 13 1 0 0 0 0
- 12 17 1 0 0 0 0
- 13 14 2 0 0 0 0
- 14 15 1 0 0 0 0
- 15 16 2 0 0 0 0
- 16 17 1 0 0 0 0
- 17 18 2 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/pyridine.mol b/java/resources/smartsEvaluation/pyridine.mol
deleted file mode 100644
index 203b9c9..0000000
--- a/java/resources/smartsEvaluation/pyridine.mol
+++ /dev/null
@@ -1,17 +0,0 @@
-pyridine
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 6 6 0 0 0 0 0 0 0 0 1 V2000
- 7.4860 -5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1820 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5760 -4.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3747 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.3747 -8.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9807 -10.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 3 1 0 0 0 0
- 5 4 2 0 0 0 0
- 6 2 2 0 0 0 0
- 6 5 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/pyrimidin_derivat.mol b/java/resources/smartsEvaluation/pyrimidin_derivat.mol
deleted file mode 100644
index 318bff6..0000000
--- a/java/resources/smartsEvaluation/pyrimidin_derivat.mol
+++ /dev/null
@@ -1,78 +0,0 @@
-pyrimidin_derivat
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 36 37 0 0 0 0 0 0 0 0 1 V2000
- 10.4712 -7.4050 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.5243 -8.7857 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6401 -6.6868 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8459 -7.3401 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
- 12.9092 -8.7221 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.7341 -9.4330 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0
- 11.5898 -4.9693 0.4434 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1558 -6.6797 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2579 -9.5988 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2169 -9.5022 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5120 -8.7212 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.5725 -7.3433 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.7823 -6.6992 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.9519 -7.4271 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8981 -8.8027 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6876 -9.4411 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0
- 19.2752 -6.7297 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.3457 -9.7253 0.5930 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8281 -4.9848 0.6134 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2691 -10.6655 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.1905 -11.7048 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.9699 -6.5771 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4204 -7.2071 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2094 -5.7762 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0599 -9.7259 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
- 9.3803 -10.4911 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4974 -9.1162 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1897 -9.7740 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.4558 -6.6345 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
- 19.2418 -5.8238 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
- 20.0036 -7.2693 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
- 14.1275 -10.3129 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1674 -11.1012 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8190 -12.0628 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5908 -12.4537 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4570 -11.2771 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 2 0 0 0 0
- 3 1 1 0 0 0 0
- 4 3 2 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 2 0 0 0 0
- 6 2 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 1 1 0 0 0 0
- 9 2 1 0 0 0 0
- 10 5 1 0 0 0 0
- 11 10 1 0 0 0 0
- 12 11 2 0 0 0 0
- 13 12 1 0 0 0 0
- 14 13 2 0 0 0 0
- 15 14 1 0 0 0 0
- 16 15 2 0 0 0 0
- 16 11 1 0 0 0 0
- 17 14 1 0 0 0 0
- 18 15 1 0 0 0 0
- 19 13 1 0 0 0 0
- 20 10 1 0 0 0 0
- 21 20 1 0 0 0 0
- 22 8 1 0 0 0 0
- 23 8 1 0 0 0 0
- 24 8 1 0 0 0 0
- 25 9 1 0 0 0 0
- 26 9 1 0 0 0 0
- 27 9 1 0 0 0 0
- 28 10 1 0 0 0 0
- 29 17 1 0 0 0 0
- 30 17 1 0 0 0 0
- 31 17 1 0 0 0 0
- 32 20 1 0 0 0 0
- 33 20 1 0 0 0 0
- 34 21 1 0 0 0 0
- 35 21 1 0 0 0 0
- 36 21 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/recap.mol b/java/resources/smartsEvaluation/recap.mol
deleted file mode 100644
index fb68651..0000000
--- a/java/resources/smartsEvaluation/recap.mol
+++ /dev/null
@@ -1,155 +0,0 @@
-recap
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 73 76 0 0 0 0 0 0 0 0 2 V2000
- 6.5740 -6.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5480 -5.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1953 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5740 -8.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6267 -6.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.0073 -5.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3740 -3.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 13.0213 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4407 -4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.6193 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.7480 -4.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 19.8740 -3.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 22.2173 -4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.7740 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.5313 -7.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.7453 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.3047 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.2667 -10.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.9100 -10.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.2713 -9.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8527 -10.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1833 -10.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.1833 -12.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.7640 -11.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.9167 -12.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.6760 -13.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.5360 -14.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4360 -14.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.1953 -15.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.1693 -16.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.4093 -15.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3573 -10.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3953 -9.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.4193 -9.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3307 -7.8407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5833 -10.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.0907 -7.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2480 -13.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.4260 -12.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.6927 -13.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.1240 -13.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.3387 -15.0860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8720 -14.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.5433 -15.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.4553 -14.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.8120 -12.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 23.6740 -11.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 25.1433 -13.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.6887 -12.6287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 24.9407 -15.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 26.9673 -11.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.2073 -9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 27.9173 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.8787 -6.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 27.6767 -5.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 26.6887 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 28.2340 -3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 25.4980 -3.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 25.9667 -1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 27.8287 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 28.7407 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 24.3073 -3.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4787 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.8573 -1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 15.4027 -1.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 16.6313 -1.7480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 17.8980 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 19.3167 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 20.5833 -1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.8213 -2.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 16.5933 -0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5407 -10.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.5027 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 4 1 1 0 0 0 0
- 5 3 1 0 0 0 0
- 6 5 1 0 0 0 0
- 7 6 1 0 0 0 0
- 8 6 1 0 0 0 0
- 9 8 1 0 0 0 0
- 10 9 1 0 0 0 0
- 11 10 1 0 0 0 0
- 12 11 1 0 0 0 0
- 13 11 1 0 0 0 0
- 14 11 1 0 0 0 0
- 15 10 1 0 0 0 0
- 16 15 2 0 0 0 0
- 17 15 1 0 0 0 0
- 18 17 2 0 0 0 0
- 19 16 1 0 0 0 0
- 18 19 1 0 0 0 0
- 20 4 1 0 0 0 0
- 21 20 2 0 0 0 0
- 22 20 1 0 0 0 0
- 23 22 2 0 0 0 0
- 24 21 1 0 0 0 0
- 25 24 2 0 0 0 0
- 25 23 1 0 0 0 0
- 26 25 1 0 0 0 0
- 27 26 1 0 0 0 0
- 28 26 2 0 0 0 0
- 29 28 1 0 0 0 0
- 30 29 2 0 0 0 0
- 31 30 1 0 0 0 0
- 31 27 2 0 0 0 0
- 32 21 1 0 0 0 0
- 33 32 1 0 0 0 0
- 34 33 1 0 0 0 0
- 35 34 1 0 0 0 0
- 36 34 2 0 0 0 0
- 37 35 1 0 0 0 0
- 38 23 1 0 0 0 0
- 39 38 1 0 0 0 0
- 40 39 1 0 0 0 0
- 41 40 2 0 0 0 0
- 42 40 1 0 0 0 0
- 43 42 1 0 0 0 0
- 44 43 1 0 0 0 0
- 45 44 1 0 0 0 0
- 46 18 1 0 0 0 0
- 47 46 1 0 0 0 0
- 48 47 1 0 0 0 0
- 49 48 1 0 0 0 0
- 50 48 2 0 0 0 0
- 51 49 1 0 0 0 0
- 52 51 1 0 0 0 0
- 53 52 2 0 0 0 0
- 54 53 1 0 0 0 0
- 55 54 1 0 0 0 0
- 56 55 1 0 0 0 0
- 57 56 1 0 0 0 0
- 58 56 1 0 0 0 0
- 59 58 1 0 0 0 0
- 60 59 1 0 0 0 0
- 61 60 1 0 0 0 0
- 61 57 1 0 0 0 0
- 62 58 2 0 0 0 0
- 63 9 1 0 0 0 0
- 64 63 1 0 0 0 0
- 65 64 1 0 0 0 0
- 66 65 1 0 0 0 0
- 67 66 1 0 0 0 0
- 68 67 1 0 0 0 0
- 69 68 1 0 0 0 0
- 70 66 2 0 0 0 0
- 71 66 2 0 0 0 0
- 72 19 1 0 0 0 0
- 73 72 1 0 0 0 0
-M CHG 1 11 1
-M END
diff --git a/java/resources/smartsEvaluation/trans_butene.mol b/java/resources/smartsEvaluation/trans_butene.mol
deleted file mode 100644
index 5739624..0000000
--- a/java/resources/smartsEvaluation/trans_butene.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-trans-butene
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 16.8848 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2197 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8896 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2246 -4.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/water.mol b/java/resources/smartsEvaluation/water.mol
deleted file mode 100644
index 56d3b4e..0000000
--- a/java/resources/smartsEvaluation/water.mol
+++ /dev/null
@@ -1,10 +0,0 @@
-water
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 10.4753 -7.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.9700 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 8.6767 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
-M END
diff --git a/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol b/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol
deleted file mode 100644
index 5ccc44d..0000000
--- a/java/resources/smartsEvaluation/{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium.mol
+++ /dev/null
@@ -1,35 +0,0 @@
-{(Z)-1-(1-hydrazinopropyl)-2-[(hydroxythio)oxy]-2-sulfinovinyl}(oxo)sulfonium
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 15 14 0 0 0 0 0 0 0 0 2 V2000
- 13.3074 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.6151 -7.5367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2690 -9.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2690 -5.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6536 -9.8683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3074 -12.1999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6536 -14.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 14.6536 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 17.3459 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6921 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 21.3844 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3074 -2.8734 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
- 14.6536 -0.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 18.6921 -2.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 21.3844 -2.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 2 1 0 0 0 0
- 4 2 2 0 0 0 0
- 5 1 1 0 0 0 0
- 6 5 1 0 0 0 0
- 7 6 1 0 0 0 0
- 8 1 2 0 0 0 0
- 9 8 1 0 0 0 0
- 10 9 1 0 0 0 0
- 11 10 1 0 0 0 0
- 12 8 1 0 0 0 0
- 13 12 2 0 0 0 0
- 14 9 1 0 0 0 0
- 15 14 1 0 0 0 0
-M CHG 1 12 1
-M END
diff --git a/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol b/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol
deleted file mode 100644
index aee3d9d..0000000
--- a/java/resources/smartsEvaluation/{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol.mol
+++ /dev/null
@@ -1,38 +0,0 @@
-{[[hydroxy(oxetan-3-yl)amino](oxaziridin-3-yl)methyl]dithio}methanetriol
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 16 17 0 0 0 0 0 0 0 0 1 V2000
- 6.7285 -4.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.9076 -3.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 5.9589 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.7799 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.8109 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.3551 -0.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.2977 -4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7535 -6.0976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 12.2403 -7.5844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6961 -9.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.7271 -10.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 11.1519 -11.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6651 -9.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 13.3287 -3.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8155 -2.0355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 15.3597 -4.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 2 1 0 0 0 0
- 4 3 1 0 0 0 0
- 1 4 1 0 0 0 0
- 5 4 1 0 0 0 0
- 6 5 1 0 0 0 0
- 7 5 1 0 0 0 0
- 8 7 1 0 0 0 0
- 9 8 1 0 0 0 0
- 10 9 1 0 0 0 0
- 11 10 1 0 0 0 0
- 12 10 1 0 0 0 0
- 13 10 1 0 0 0 0
- 14 7 1 0 0 0 0
- 15 14 1 0 0 0 0
- 16 15 1 0 0 0 0
- 14 16 1 0 0 0 0
-M END
diff --git a/java/resources/test.mol b/java/resources/test.mol
deleted file mode 100644
index 7b8096e..0000000
--- a/java/resources/test.mol
+++ /dev/null
@@ -1,66 +0,0 @@
-title for test molecule 1
- TestMolecule 1
-
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- 10.8454 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -4.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -6.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0538 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.6570 -9.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8475 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.2803 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.0649 -7.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 8.4507 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -11.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 9.0538 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.8454 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 7.8475 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8766 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0158 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 13.2221 -9.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0158 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7061 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.8766 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.4105 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5178 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.7061 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.5178 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 2 0 0 0 0
- 4 6 1 0 0 0 0
- 5 2 1 0 0 0 0
- 6 3 1 0 0 0 0
- 7 4 1 0 0 0 0
- 8 4 2 0 0 0 0
- 9 7 1 0 0 0 0
- 10 16 2 0 0 0 0
- 11 10 1 0 0 0 0
- 12 5 2 0 0 0 0
- 13 9 2 0 0 0 0
- 14 6 2 0 0 0 0
- 15 5 1 0 0 0 0
- 16 14 1 0 0 0 0
- 17 11 1 0 0 0 0
- 18 9 1 0 0 0 0
- 19 18 1 0 0 0 0
- 20 15 1 0 0 0 0
- 21 17 1 0 0 0 0
- 22 17 2 0 0 0 0
- 23 19 1 0 0 0 0
- 24 21 2 0 0 0 0
- 25 22 1 0 0 0 0
- 26 25 2 0 0 0 0
- 10 8 1 0 0 0 0
- 26 24 1 0 0 0 0
-M ISO 1 1 13
-M END
-> <ID> (1111)
-1111
-
-> <Descriptor 1> (1111)
-123
-
-$$$$ \ No newline at end of file
diff --git a/java/resources/test2.mol b/java/resources/test2.mol
deleted file mode 100644
index 1c08b41..0000000
--- a/java/resources/test2.mol
+++ /dev/null
@@ -1,46 +0,0 @@
-
- TestMolecule 2
-
- 16 18 0 0 0 0 0 0 0 0 1 V2000
- 5.8468 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5999 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 5.8468 -4.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3151 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0852 -2.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 8.3151 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 7.0852 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9851 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5535 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.5999 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7919 -4.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5535 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.7467 -4.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 10.7919 -3.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.5535 -6.5351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 12.0388 -5.3472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 4 7 1 0 0 0 0
- 5 1 2 0 0 0 0
- 6 5 1 0 0 0 0
- 7 3 1 0 0 0 0
- 8 2 1 0 0 0 0
- 9 4 1 0 0 0 0
- 10 3 1 0 0 0 0
- 11 9 2 0 0 0 0
- 12 6 1 0 0 0 0
- 13 8 2 0 0 0 0
- 14 12 2 0 0 0 0
- 15 9 1 0 0 0 0
- 16 11 1 0 0 0 0
- 8 10 1 0 0 0 0
- 6 4 2 0 0 0 0
- 14 11 1 0 0 0 0
-M END
-> <ID> (1111)
-1111
-
-> <Descriptor 1> (1111)
-123
-
-$$$$
diff --git a/java/resources/test3.mol b/java/resources/test3.mol
deleted file mode 100644
index 9a68bc6..0000000
--- a/java/resources/test3.mol
+++ /dev/null
@@ -1,66 +0,0 @@
-
- TestMolecule 3
-
- 26 27 0 0 0 0 0 0 0 0 1 V2000
- 8.0184 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2232 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8059 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5858 -7.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8059 -4.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2232 -8.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5858 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3810 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.5858 -4.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.8059 -2.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6481 -7.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -9.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3810 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.1837 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.3810 -4.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 11.6481 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8759 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 10.4585 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0184 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 12.8759 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 9.2232 -11.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2 1 1 0 0 0 0
- 3 1 1 0 0 0 0
- 4 1 1 0 0 0 0
- 5 2 1 0 0 0 0
- 6 3 1 0 0 0 0
- 7 4 1 0 0 0 0
- 8 2 1 0 0 0 0
- 9 6 1 0 0 0 0
- 10 6 1 0 0 0 0
- 11 7 1 0 0 0 0
- 12 7 1 0 0 0 0
- 13 5 2 0 0 0 0
- 14 5 1 0 0 0 0
- 15 8 1 0 0 0 0
- 16 8 1 0 0 0 0
- 17 9 1 0 0 0 0
- 18 10 1 0 0 0 0
- 19 11 1 0 0 0 0
- 20 12 1 0 0 0 0
- 21 13 1 0 0 0 0
- 22 14 2 0 0 0 0
- 23 15 1 0 0 0 0
- 24 16 1 0 0 0 0
- 25 22 1 0 0 0 0
- 26 24 1 0 0 0 0
- 26 23 1 0 0 0 0
- 25 21 2 0 0 0 0
-M END
-> <ID> (1111)
-1111
-
-> <Descriptor 1> (1111)
-123
-
-$$$$
-
diff --git a/java/resources/trans_butene.mol b/java/resources/trans_butene.mol
deleted file mode 100644
index 5739624..0000000
--- a/java/resources/trans_butene.mol
+++ /dev/null
@@ -1,12 +0,0 @@
-trans-butene
- -ISIS- 2D
-Used JOELib chemistry kernel (expert systems) ID is 715333816
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 16.8848 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 16.2197 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.8896 -3.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 14.2246 -4.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
-M END
diff --git a/java/sgt.jar b/java/sgt.jar
deleted file mode 100644
index 6d5e6f9..0000000
--- a/java/sgt.jar
+++ /dev/null
Binary files differ
diff --git a/java/vecmath.jar b/java/vecmath.jar
deleted file mode 100644
index 6d8b3a1..0000000
--- a/java/vecmath.jar
+++ /dev/null
Binary files differ
diff --git a/java/weka.jar b/java/weka.jar
deleted file mode 100644
index e8efc2f..0000000
--- a/java/weka.jar
+++ /dev/null
Binary files differ
diff --git a/java/windows/title2data.cpp b/java/windows/title2data.cpp
deleted file mode 100644
index 01276a0..0000000
--- a/java/windows/title2data.cpp
+++ /dev/null
@@ -1,82 +0,0 @@
-///////////////////////////////////////////////////////////////////////////////
-// Filename: $RCSfile: title2data.cpp,v $
-// Purpose: Externl program example.
-// Language: Java
-// Compiler: GCC
-// Authors: Joerg K. Wegner
-// Version: $Revision: 1.1.1.1 $
-// $Date: 2004/12/06 15:33:04 $
-// $Author: wegner $
-//
-// Copyright (c) Dept. Computer Architecture, University of Tuebingen, Germany
-//
-// This program is free software; you can redistribute it and/or modify
-// it under the terms of the GNU General Public License as published by
-// the Free Software Foundation version 2 of the License.
-//
-// This program is distributed in the hope that it will be useful,
-// but WITHOUT ANY WARRANTY; without even the implied warranty of
-// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-// GNU General Public License for more details.
-///////////////////////////////////////////////////////////////////////////////
-
-#include <iostream>
-#include <fstream>
-#include <stdio.h>
-
-using namespace std;
-
-int main(int argc,char **argv)
-{
- char *buffer = new char[10000];
- char *title = new char[1000];
- int i,n;
- char ch;
- int line=1;
- int end;
- char *attribute = "MOL_TITLE";
-
- if(argc>1)attribute=argv[1];
- cout<<"CPP: start"<<endl;
- for(;;)
- {
- end=0;
- for( i = 0; ((ch = getchar()) != EOF) && (ch != '\n'); i++ )
- {
- buffer[i] = (char)ch;
- if(i<4)
- {
- end|=(end<<1);
- if(ch=='$')end|=1;
- }
- }
-
- if(end!=15)
- {
- buffer[i] = '\0';
- printf( "line %i:%s\n\r",line, buffer );
- printf( "%s\n\r", buffer );
- }
- if(line==1)
- {
- for( n = 0; n<=i; n++ )
- {
- title[n]=buffer[n];
- }
- }
-
- if(ch==EOF || end==15)
- {
- break;
- }
-
- line++;
- }
-
- //write simple data entry
- printf( "> <%s>\n\r",attribute);
- printf( "%s\n\r", title );
- printf( "\n\r$$$$" );
- //cout << "fini"<<endl;
- return 0;
-}
diff --git a/java/wsi/ra/database/DatabaseConnection.class b/java/wsi/ra/database/DatabaseConnection.class
deleted file mode 100644
index 2ec2eed..0000000
--- a/java/wsi/ra/database/DatabaseConnection.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/image/BMPFile.class b/java/wsi/ra/image/BMPFile.class
deleted file mode 100644
index a9cfd24..0000000
--- a/java/wsi/ra/image/BMPFile.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/io/BasicBatchFileUtilities.class b/java/wsi/ra/io/BasicBatchFileUtilities.class
deleted file mode 100644
index 93af3c0..0000000
--- a/java/wsi/ra/io/BasicBatchFileUtilities.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/io/BasicBatchScriptReplacer.class b/java/wsi/ra/io/BasicBatchScriptReplacer.class
deleted file mode 100644
index b1d9fec..0000000
--- a/java/wsi/ra/io/BasicBatchScriptReplacer.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/io/BasicRegExpFilenameFilter.class b/java/wsi/ra/io/BasicRegExpFilenameFilter.class
deleted file mode 100644
index 7f40519..0000000
--- a/java/wsi/ra/io/BasicRegExpFilenameFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/io/BatchFileUtilities.class b/java/wsi/ra/io/BatchFileUtilities.class
deleted file mode 100644
index 8f927e5..0000000
--- a/java/wsi/ra/io/BatchFileUtilities.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/io/BatchScriptReplacer.class b/java/wsi/ra/io/BatchScriptReplacer.class
deleted file mode 100644
index 29ab1db..0000000
--- a/java/wsi/ra/io/BatchScriptReplacer.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/io/RegExpFilenameFilter.class b/java/wsi/ra/io/RegExpFilenameFilter.class
deleted file mode 100644
index 4a970f3..0000000
--- a/java/wsi/ra/io/RegExpFilenameFilter.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/Author.class b/java/wsi/ra/taglets/Author.class
deleted file mode 100644
index 57da0eb..0000000
--- a/java/wsi/ra/taglets/Author.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/CVSVersion.class b/java/wsi/ra/taglets/CVSVersion.class
deleted file mode 100644
index 83539ec..0000000
--- a/java/wsi/ra/taglets/CVSVersion.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/Cite.class b/java/wsi/ra/taglets/Cite.class
deleted file mode 100644
index 476b288..0000000
--- a/java/wsi/ra/taglets/Cite.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/License.class b/java/wsi/ra/taglets/License.class
deleted file mode 100644
index eb815c9..0000000
--- a/java/wsi/ra/taglets/License.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/ListTag$ListType.class b/java/wsi/ra/taglets/ListTag$ListType.class
deleted file mode 100644
index b431f51..0000000
--- a/java/wsi/ra/taglets/ListTag$ListType.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/ListTag.class b/java/wsi/ra/taglets/ListTag.class
deleted file mode 100644
index d934070..0000000
--- a/java/wsi/ra/taglets/ListTag.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/TagPrefs.class b/java/wsi/ra/taglets/TagPrefs.class
deleted file mode 100644
index 17dc371..0000000
--- a/java/wsi/ra/taglets/TagPrefs.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/ToDo.class b/java/wsi/ra/taglets/ToDo.class
deleted file mode 100644
index f6c9387..0000000
--- a/java/wsi/ra/taglets/ToDo.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/taglets/WikipediaEN.class b/java/wsi/ra/taglets/WikipediaEN.class
deleted file mode 100644
index 65a23e8..0000000
--- a/java/wsi/ra/taglets/WikipediaEN.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/text/DecimalFormatHelper.class b/java/wsi/ra/text/DecimalFormatHelper.class
deleted file mode 100644
index 708b000..0000000
--- a/java/wsi/ra/text/DecimalFormatHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/text/DecimalFormatter.class b/java/wsi/ra/text/DecimalFormatter.class
deleted file mode 100644
index 185ac01..0000000
--- a/java/wsi/ra/text/DecimalFormatter.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/text/DocBookEquations.class b/java/wsi/ra/text/DocBookEquations.class
deleted file mode 100644
index 465fc40..0000000
--- a/java/wsi/ra/text/DocBookEquations.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/text/UnicodeHelper.class b/java/wsi/ra/text/UnicodeHelper.class
deleted file mode 100644
index d362837..0000000
--- a/java/wsi/ra/text/UnicodeHelper.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/ArrayBinning.class b/java/wsi/ra/tool/ArrayBinning.class
deleted file mode 100644
index da22f2d..0000000
--- a/java/wsi/ra/tool/ArrayBinning.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/ArrayBinningInterface.class b/java/wsi/ra/tool/ArrayBinningInterface.class
deleted file mode 100644
index 3a0cb86..0000000
--- a/java/wsi/ra/tool/ArrayBinningInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/ArrayStatistic.class b/java/wsi/ra/tool/ArrayStatistic.class
deleted file mode 100644
index 2271503..0000000
--- a/java/wsi/ra/tool/ArrayStatistic.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/ArrayStatisticInterface.class b/java/wsi/ra/tool/ArrayStatisticInterface.class
deleted file mode 100644
index 272b105..0000000
--- a/java/wsi/ra/tool/ArrayStatisticInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/BasicPropertyHolder.class b/java/wsi/ra/tool/BasicPropertyHolder.class
deleted file mode 100644
index 3615c74..0000000
--- a/java/wsi/ra/tool/BasicPropertyHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/BasicResourceLoader.class b/java/wsi/ra/tool/BasicResourceLoader.class
deleted file mode 100644
index bf63032..0000000
--- a/java/wsi/ra/tool/BasicResourceLoader.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/Deque.class b/java/wsi/ra/tool/Deque.class
deleted file mode 100644
index 92bcae6..0000000
--- a/java/wsi/ra/tool/Deque.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/DequeInterface.class b/java/wsi/ra/tool/DequeInterface.class
deleted file mode 100644
index 709d746..0000000
--- a/java/wsi/ra/tool/DequeInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/DequeIterator.class b/java/wsi/ra/tool/DequeIterator.class
deleted file mode 100644
index f343f20..0000000
--- a/java/wsi/ra/tool/DequeIterator.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/DequeIteratorInterface.class b/java/wsi/ra/tool/DequeIteratorInterface.class
deleted file mode 100644
index 55e8556..0000000
--- a/java/wsi/ra/tool/DequeIteratorInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/DequeNode.class b/java/wsi/ra/tool/DequeNode.class
deleted file mode 100644
index 8090fa9..0000000
--- a/java/wsi/ra/tool/DequeNode.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/DequeNodeInterface.class b/java/wsi/ra/tool/DequeNodeInterface.class
deleted file mode 100644
index 8c2592a..0000000
--- a/java/wsi/ra/tool/DequeNodeInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/HashedDoubleArray.class b/java/wsi/ra/tool/HashedDoubleArray.class
deleted file mode 100644
index 25e05d1..0000000
--- a/java/wsi/ra/tool/HashedDoubleArray.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/HashedIntArray.class b/java/wsi/ra/tool/HashedIntArray.class
deleted file mode 100644
index feb3ce6..0000000
--- a/java/wsi/ra/tool/HashedIntArray.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/PropertyHolder.class b/java/wsi/ra/tool/PropertyHolder.class
deleted file mode 100644
index 6f5b25d..0000000
--- a/java/wsi/ra/tool/PropertyHolder.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/ResourceLoaderInterface.class b/java/wsi/ra/tool/ResourceLoaderInterface.class
deleted file mode 100644
index acb45a7..0000000
--- a/java/wsi/ra/tool/ResourceLoaderInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/SortedHashedIntArray.class b/java/wsi/ra/tool/SortedHashedIntArray.class
deleted file mode 100644
index 60cebc5..0000000
--- a/java/wsi/ra/tool/SortedHashedIntArray.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/SortedVector.class b/java/wsi/ra/tool/SortedVector.class
deleted file mode 100644
index a918da0..0000000
--- a/java/wsi/ra/tool/SortedVector.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/SortedVectorInterface.class b/java/wsi/ra/tool/SortedVectorInterface.class
deleted file mode 100644
index 11011ee..0000000
--- a/java/wsi/ra/tool/SortedVectorInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/StatisticUtils.class b/java/wsi/ra/tool/StatisticUtils.class
deleted file mode 100644
index 419895e..0000000
--- a/java/wsi/ra/tool/StatisticUtils.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/Statistics.class b/java/wsi/ra/tool/Statistics.class
deleted file mode 100644
index 6991b98..0000000
--- a/java/wsi/ra/tool/Statistics.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/StopWatch.class b/java/wsi/ra/tool/StopWatch.class
deleted file mode 100644
index ded0a6d..0000000
--- a/java/wsi/ra/tool/StopWatch.class
+++ /dev/null
Binary files differ
diff --git a/java/wsi/ra/tool/StopWatchInterface.class b/java/wsi/ra/tool/StopWatchInterface.class
deleted file mode 100644
index ff3a57c..0000000
--- a/java/wsi/ra/tool/StopWatchInterface.class
+++ /dev/null
Binary files differ
diff --git a/java/xerces.jar b/java/xerces.jar
deleted file mode 100644
index f25d73c..0000000
--- a/java/xerces.jar
+++ /dev/null
Binary files differ