From 3cd136861c68b8c24cc653c903c620d55be4b294 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:18:14 +0200 Subject: Remove PC descriptor --- java/joelib2.properties | 502 ------------------------------------------------ 1 file changed, 502 deletions(-) delete mode 100644 java/joelib2.properties (limited to 'java/joelib2.properties') 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 -############################################################################## -- cgit v1.2.3