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 ################################################################################# #################################################################################