├── LICENSE ├── README.md ├── data ├── d_descriptors │ ├── d_BCUT2D_CHGHI.dist │ ├── d_BCUT2D_CHGLO.dist │ ├── d_BCUT2D_LOGPHI.dist │ ├── d_BCUT2D_LOGPLOW.dist │ ├── d_BCUT2D_MRHI.dist │ ├── d_BCUT2D_MRLOW.dist │ ├── d_BCUT2D_MWHI.dist │ ├── d_BCUT2D_MWLOW.dist │ ├── d_BalabanJ.dist │ ├── d_BalabanJ.gz │ ├── d_BalabanJ.png │ ├── d_BertzCT.dist │ ├── d_BertzCT.gz │ ├── d_BertzCT.png │ ├── d_Chi0.dist │ ├── d_Chi0.gz │ ├── d_Chi0.png │ ├── d_Chi0n.dist │ ├── d_Chi0n.gz │ ├── d_Chi0n.png │ ├── d_Chi0v.dist │ ├── d_Chi0v.gz │ ├── d_Chi0v.png │ ├── d_Chi1.dist │ ├── d_Chi1.gz │ ├── d_Chi1.png │ ├── d_Chi1n.dist │ ├── d_Chi1n.gz │ ├── d_Chi1n.png │ ├── d_Chi1v.dist │ ├── d_Chi1v.gz │ ├── d_Chi1v.png │ ├── d_Chi2n.dist │ ├── d_Chi2n.gz │ ├── d_Chi2n.png │ ├── d_Chi2v.dist │ ├── d_Chi2v.gz │ ├── d_Chi2v.png │ ├── d_Chi3n.dist │ ├── d_Chi3n.gz │ ├── d_Chi3n.png │ ├── d_Chi3v.dist │ ├── d_Chi3v.gz │ ├── d_Chi3v.png │ ├── d_Chi4n.dist │ ├── d_Chi4n.gz │ ├── d_Chi4n.png │ ├── d_Chi4v.dist │ ├── d_Chi4v.gz │ ├── d_Chi4v.png │ ├── d_EState_VSA1.dist │ ├── d_EState_VSA1.gz │ ├── d_EState_VSA1.png │ ├── d_EState_VSA10.dist │ ├── d_EState_VSA10.gz │ ├── d_EState_VSA10.png │ ├── d_EState_VSA11.dist │ ├── d_EState_VSA11.gz │ ├── d_EState_VSA11.png │ ├── d_EState_VSA2.dist │ ├── d_EState_VSA2.gz │ ├── d_EState_VSA2.png │ ├── d_EState_VSA3.dist │ ├── d_EState_VSA3.gz │ ├── d_EState_VSA3.png │ ├── d_EState_VSA4.dist │ ├── d_EState_VSA4.gz │ ├── d_EState_VSA4.png │ ├── d_EState_VSA5.dist │ ├── d_EState_VSA5.gz │ ├── d_EState_VSA5.png │ ├── d_EState_VSA6.dist │ ├── d_EState_VSA6.gz │ ├── d_EState_VSA6.png │ ├── d_EState_VSA7.dist │ ├── d_EState_VSA7.gz │ ├── d_EState_VSA7.png │ ├── d_EState_VSA8.dist │ ├── d_EState_VSA8.gz │ ├── d_EState_VSA8.png │ ├── d_EState_VSA9.dist │ ├── d_EState_VSA9.gz │ ├── d_EState_VSA9.png │ ├── d_ExactMolWt.dist │ ├── d_ExactMolWt.gz │ ├── d_ExactMolWt.png │ ├── d_FpDensityMorgan1.dist │ ├── d_FpDensityMorgan1.gz │ ├── d_FpDensityMorgan1.png │ ├── d_FpDensityMorgan2.dist │ ├── d_FpDensityMorgan2.gz │ ├── d_FpDensityMorgan2.png │ ├── d_FpDensityMorgan3.dist │ ├── d_FpDensityMorgan3.gz │ ├── d_FpDensityMorgan3.png │ ├── d_FractionCSP3.dist │ ├── d_FractionCSP3.gz │ ├── d_FractionCSP3.png │ ├── d_HallKierAlpha.dist │ ├── d_HallKierAlpha.gz │ ├── d_HallKierAlpha.png │ ├── d_HeavyAtomCount.dist │ ├── d_HeavyAtomCount.gz │ ├── d_HeavyAtomCount.png │ ├── d_HeavyAtomMolWt.dist │ ├── d_HeavyAtomMolWt.gz │ ├── d_HeavyAtomMolWt.png │ ├── d_Ipc.dist │ ├── d_Ipc.gz │ ├── d_Ipc.png │ ├── d_Kappa1.dist │ ├── d_Kappa1.gz │ ├── d_Kappa1.png │ ├── d_Kappa2.dist │ ├── d_Kappa2.gz │ ├── d_Kappa2.png │ ├── d_Kappa3.dist │ ├── d_Kappa3.gz │ ├── d_Kappa3.png │ ├── d_LabuteASA.dist │ ├── d_LabuteASA.gz │ ├── d_LabuteASA.png │ ├── d_MaxAbsEStateIndex.dist │ ├── d_MaxAbsEStateIndex.gz │ ├── d_MaxAbsEStateIndex.png │ ├── d_MaxAbsPartialCharge.dist │ ├── d_MaxAbsPartialCharge.gz │ ├── d_MaxAbsPartialCharge.png │ ├── d_MaxEStateIndex.dist │ ├── d_MaxEStateIndex.gz │ ├── d_MaxEStateIndex.png │ ├── d_MaxPartialCharge.dist │ ├── d_MaxPartialCharge.gz │ ├── d_MaxPartialCharge.png │ ├── d_MinAbsEStateIndex.dist │ ├── d_MinAbsEStateIndex.gz │ ├── d_MinAbsEStateIndex.png │ ├── d_MinAbsPartialCharge.dist │ ├── d_MinAbsPartialCharge.gz │ ├── d_MinAbsPartialCharge.png │ ├── d_MinEStateIndex.dist │ ├── d_MinEStateIndex.gz │ ├── d_MinEStateIndex.png │ ├── d_MinPartialCharge.dist │ ├── d_MinPartialCharge.gz │ ├── d_MinPartialCharge.png │ ├── d_MolLogP.dist │ ├── d_MolLogP.gz │ ├── d_MolLogP.png │ ├── d_MolMR.dist │ ├── d_MolMR.gz │ ├── d_MolMR.png │ ├── d_MolWt.dist │ ├── d_MolWt.gz │ ├── d_MolWt.png │ ├── d_NHOHCount.dist │ ├── d_NHOHCount.gz │ ├── d_NHOHCount.png │ ├── d_NOCount.dist │ ├── d_NOCount.gz │ ├── d_NOCount.png │ ├── d_NumAliphaticCarbocycles.dist │ ├── d_NumAliphaticCarbocycles.gz │ ├── d_NumAliphaticCarbocycles.png │ ├── d_NumAliphaticHeterocycles.dist │ ├── d_NumAliphaticHeterocycles.gz │ ├── d_NumAliphaticHeterocycles.png │ ├── d_NumAliphaticRings.dist │ ├── d_NumAliphaticRings.gz │ ├── d_NumAliphaticRings.png │ ├── d_NumAromaticCarbocycles.dist │ ├── d_NumAromaticCarbocycles.gz │ ├── d_NumAromaticCarbocycles.png │ ├── d_NumAromaticHeterocycles.dist │ ├── d_NumAromaticHeterocycles.gz │ ├── d_NumAromaticHeterocycles.png │ ├── d_NumAromaticRings.dist │ ├── d_NumAromaticRings.gz │ ├── d_NumAromaticRings.png │ ├── d_NumHAcceptors.dist │ ├── d_NumHAcceptors.gz │ ├── d_NumHAcceptors.png │ ├── d_NumHDonors.dist │ ├── d_NumHDonors.gz │ ├── d_NumHDonors.png │ ├── d_NumHeteroatoms.dist │ ├── d_NumHeteroatoms.gz │ ├── d_NumHeteroatoms.png │ ├── d_NumRadicalElectrons.dist │ ├── d_NumRadicalElectrons.gz │ ├── d_NumRadicalElectrons.png │ ├── d_NumRotatableBonds.dist │ ├── d_NumRotatableBonds.gz │ ├── d_NumRotatableBonds.png │ ├── d_NumSaturatedCarbocycles.dist │ ├── d_NumSaturatedCarbocycles.gz │ ├── d_NumSaturatedCarbocycles.png │ ├── d_NumSaturatedHeterocycles.dist │ ├── d_NumSaturatedHeterocycles.gz │ ├── d_NumSaturatedHeterocycles.png │ ├── d_NumSaturatedRings.dist │ ├── d_NumSaturatedRings.gz │ ├── d_NumSaturatedRings.png │ ├── d_NumValenceElectrons.dist │ ├── d_NumValenceElectrons.gz │ ├── d_NumValenceElectrons.png │ ├── d_PEOE_VSA1.dist │ ├── d_PEOE_VSA1.gz │ ├── d_PEOE_VSA1.png │ ├── d_PEOE_VSA10.dist │ ├── d_PEOE_VSA10.gz │ ├── d_PEOE_VSA10.png │ ├── d_PEOE_VSA11.dist │ ├── d_PEOE_VSA11.gz │ ├── d_PEOE_VSA11.png │ ├── d_PEOE_VSA12.dist │ ├── d_PEOE_VSA12.gz │ ├── d_PEOE_VSA12.png │ ├── d_PEOE_VSA13.dist │ ├── d_PEOE_VSA13.gz │ ├── d_PEOE_VSA13.png │ ├── d_PEOE_VSA14.dist │ ├── d_PEOE_VSA14.gz │ ├── d_PEOE_VSA14.png │ ├── d_PEOE_VSA2.dist │ ├── d_PEOE_VSA2.gz │ ├── d_PEOE_VSA2.png │ ├── d_PEOE_VSA3.dist │ ├── d_PEOE_VSA3.gz │ ├── d_PEOE_VSA3.png │ ├── d_PEOE_VSA4.dist │ ├── d_PEOE_VSA4.gz │ ├── d_PEOE_VSA4.png │ ├── d_PEOE_VSA5.dist │ ├── d_PEOE_VSA5.gz │ ├── d_PEOE_VSA5.png │ ├── d_PEOE_VSA6.dist │ ├── d_PEOE_VSA6.gz │ ├── d_PEOE_VSA6.png │ ├── d_PEOE_VSA7.dist │ ├── d_PEOE_VSA7.gz │ ├── d_PEOE_VSA7.png │ ├── d_PEOE_VSA8.dist │ ├── d_PEOE_VSA8.gz │ ├── d_PEOE_VSA8.png │ ├── d_PEOE_VSA9.dist │ ├── d_PEOE_VSA9.gz │ ├── d_PEOE_VSA9.png │ ├── d_RDKit2D_calculated.dist │ ├── d_RDKit2D_calculated.gz │ ├── d_RingCount.dist │ ├── d_RingCount.gz │ ├── d_RingCount.png │ ├── d_SMR_VSA1.dist │ ├── d_SMR_VSA1.gz │ ├── d_SMR_VSA1.png │ ├── d_SMR_VSA10.dist │ ├── d_SMR_VSA10.gz │ ├── d_SMR_VSA10.png │ ├── d_SMR_VSA2.dist │ ├── d_SMR_VSA2.gz │ ├── d_SMR_VSA2.png │ ├── d_SMR_VSA3.dist │ ├── d_SMR_VSA3.gz │ ├── d_SMR_VSA3.png │ ├── d_SMR_VSA4.dist │ ├── d_SMR_VSA4.gz │ ├── d_SMR_VSA4.png │ ├── d_SMR_VSA5.dist │ ├── d_SMR_VSA5.gz │ ├── d_SMR_VSA5.png │ ├── d_SMR_VSA6.dist │ ├── d_SMR_VSA6.gz │ ├── d_SMR_VSA6.png │ ├── d_SMR_VSA7.dist │ ├── d_SMR_VSA7.gz │ ├── d_SMR_VSA7.png │ ├── d_SMR_VSA8.dist │ ├── d_SMR_VSA8.gz │ ├── d_SMR_VSA8.png │ ├── d_SMR_VSA9.dist │ ├── d_SMR_VSA9.gz │ ├── d_SMR_VSA9.png │ ├── d_SlogP_VSA1.dist │ ├── d_SlogP_VSA1.gz │ ├── d_SlogP_VSA1.png │ ├── d_SlogP_VSA10.dist │ ├── d_SlogP_VSA10.gz │ ├── d_SlogP_VSA10.png │ ├── d_SlogP_VSA11.dist │ ├── d_SlogP_VSA11.gz │ ├── d_SlogP_VSA11.png │ ├── d_SlogP_VSA12.dist │ ├── d_SlogP_VSA12.gz │ ├── d_SlogP_VSA12.png │ ├── d_SlogP_VSA2.dist │ ├── d_SlogP_VSA2.gz │ ├── d_SlogP_VSA2.png │ ├── d_SlogP_VSA3.dist │ ├── d_SlogP_VSA3.gz │ ├── d_SlogP_VSA3.png │ ├── d_SlogP_VSA4.dist │ ├── d_SlogP_VSA4.gz │ ├── d_SlogP_VSA4.png │ ├── d_SlogP_VSA5.dist │ ├── d_SlogP_VSA5.gz │ ├── d_SlogP_VSA5.png │ ├── d_SlogP_VSA6.dist │ ├── d_SlogP_VSA6.gz │ ├── d_SlogP_VSA6.png │ ├── d_SlogP_VSA7.dist │ ├── d_SlogP_VSA7.gz │ ├── d_SlogP_VSA7.png │ ├── d_SlogP_VSA8.dist │ ├── d_SlogP_VSA8.gz │ ├── d_SlogP_VSA8.png │ ├── d_SlogP_VSA9.dist │ ├── d_SlogP_VSA9.gz │ ├── d_SlogP_VSA9.png │ ├── d_TPSA.dist │ ├── d_TPSA.gz │ ├── d_TPSA.png │ ├── d_VSA_EState1.dist │ ├── d_VSA_EState1.gz │ ├── d_VSA_EState1.png │ ├── d_VSA_EState10.dist │ ├── d_VSA_EState10.gz │ ├── d_VSA_EState10.png │ ├── d_VSA_EState2.dist │ ├── d_VSA_EState2.gz │ ├── d_VSA_EState2.png │ ├── d_VSA_EState3.dist │ ├── d_VSA_EState3.gz │ ├── d_VSA_EState3.png │ ├── d_VSA_EState4.dist │ ├── d_VSA_EState4.gz │ ├── d_VSA_EState4.png │ ├── d_VSA_EState5.dist │ ├── d_VSA_EState5.gz │ ├── d_VSA_EState5.png │ ├── d_VSA_EState6.dist │ ├── d_VSA_EState6.gz │ ├── d_VSA_EState6.png │ ├── d_VSA_EState7.dist │ ├── d_VSA_EState7.gz │ ├── d_VSA_EState7.png │ ├── d_VSA_EState8.dist │ ├── d_VSA_EState8.gz │ ├── d_VSA_EState8.png │ ├── d_VSA_EState9.dist │ ├── d_VSA_EState9.gz │ ├── d_VSA_EState9.png │ ├── d_fr_Al_COO.dist │ ├── d_fr_Al_COO.gz │ ├── d_fr_Al_COO.png │ ├── d_fr_Al_OH.dist │ ├── d_fr_Al_OH.gz │ ├── d_fr_Al_OH.png │ ├── d_fr_Al_OH_noTert.dist │ ├── d_fr_Al_OH_noTert.gz │ ├── d_fr_Al_OH_noTert.png │ ├── d_fr_ArN.dist │ ├── d_fr_ArN.gz │ ├── d_fr_ArN.png │ ├── d_fr_Ar_COO.dist │ ├── d_fr_Ar_COO.gz │ ├── d_fr_Ar_COO.png │ ├── d_fr_Ar_N.dist │ ├── d_fr_Ar_N.gz │ ├── d_fr_Ar_N.png │ ├── d_fr_Ar_NH.dist │ ├── d_fr_Ar_NH.gz │ ├── d_fr_Ar_NH.png │ ├── d_fr_Ar_OH.dist │ ├── d_fr_Ar_OH.gz │ ├── d_fr_Ar_OH.png │ ├── d_fr_COO.dist │ ├── d_fr_COO.gz │ ├── d_fr_COO.png │ ├── d_fr_COO2.dist │ ├── d_fr_COO2.gz │ ├── d_fr_COO2.png │ ├── d_fr_C_O.dist │ ├── d_fr_C_O.gz │ ├── d_fr_C_O.png │ ├── d_fr_C_O_noCOO.dist │ ├── d_fr_C_O_noCOO.gz │ ├── d_fr_C_O_noCOO.png │ ├── d_fr_C_S.dist │ ├── d_fr_C_S.gz │ ├── d_fr_C_S.png │ ├── d_fr_HOCCN.dist │ ├── d_fr_HOCCN.gz │ ├── d_fr_HOCCN.png │ ├── d_fr_Imine.dist │ ├── d_fr_Imine.gz │ ├── d_fr_Imine.png │ ├── d_fr_NH0.dist │ ├── d_fr_NH0.gz │ ├── d_fr_NH0.png │ ├── d_fr_NH1.dist │ ├── d_fr_NH1.gz │ ├── d_fr_NH1.png │ ├── d_fr_NH2.dist │ ├── d_fr_NH2.gz │ ├── d_fr_NH2.png │ ├── d_fr_N_O.dist │ ├── d_fr_N_O.gz │ ├── d_fr_N_O.png │ ├── d_fr_Ndealkylation1.dist │ ├── d_fr_Ndealkylation1.gz │ ├── d_fr_Ndealkylation1.png │ ├── d_fr_Ndealkylation2.dist │ ├── d_fr_Ndealkylation2.gz │ ├── d_fr_Ndealkylation2.png │ ├── d_fr_Nhpyrrole.dist │ ├── d_fr_Nhpyrrole.gz │ ├── d_fr_Nhpyrrole.png │ ├── d_fr_SH.dist │ ├── d_fr_SH.gz │ ├── d_fr_SH.png │ ├── d_fr_aldehyde.dist │ ├── d_fr_aldehyde.gz │ ├── d_fr_aldehyde.png │ ├── d_fr_alkyl_carbamate.dist │ ├── d_fr_alkyl_carbamate.gz │ ├── d_fr_alkyl_carbamate.png │ ├── d_fr_alkyl_halide.dist │ ├── d_fr_alkyl_halide.gz │ ├── d_fr_alkyl_halide.png │ ├── d_fr_allylic_oxid.dist │ ├── d_fr_allylic_oxid.gz │ ├── d_fr_allylic_oxid.png │ ├── d_fr_amide.dist │ ├── d_fr_amide.gz │ ├── d_fr_amide.png │ ├── d_fr_amidine.dist │ ├── d_fr_amidine.gz │ ├── d_fr_amidine.png │ ├── d_fr_aniline.dist │ ├── d_fr_aniline.gz │ ├── d_fr_aniline.png │ ├── d_fr_aryl_methyl.dist │ ├── d_fr_aryl_methyl.gz │ ├── d_fr_aryl_methyl.png │ ├── d_fr_azide.dist │ ├── d_fr_azide.gz │ ├── d_fr_azide.png │ ├── d_fr_azo.dist │ ├── d_fr_azo.gz │ ├── d_fr_azo.png │ ├── d_fr_barbitur.dist │ ├── d_fr_barbitur.gz │ ├── d_fr_barbitur.png │ ├── d_fr_benzene.dist │ ├── d_fr_benzene.gz │ ├── d_fr_benzene.png │ ├── d_fr_benzodiazepine.dist │ ├── d_fr_benzodiazepine.gz │ ├── d_fr_benzodiazepine.png │ ├── d_fr_bicyclic.dist │ ├── d_fr_bicyclic.gz │ ├── d_fr_bicyclic.png │ ├── d_fr_diazo.dist │ ├── d_fr_diazo.gz │ ├── d_fr_diazo.png │ ├── d_fr_dihydropyridine.dist │ ├── d_fr_dihydropyridine.gz │ ├── d_fr_dihydropyridine.png │ ├── d_fr_epoxide.dist │ ├── d_fr_epoxide.gz │ ├── d_fr_epoxide.png │ ├── d_fr_ester.dist │ ├── d_fr_ester.gz │ ├── d_fr_ester.png │ ├── d_fr_ether.dist │ ├── d_fr_ether.gz │ ├── d_fr_ether.png │ ├── d_fr_furan.dist │ ├── d_fr_furan.gz │ ├── d_fr_furan.png │ ├── d_fr_guanido.dist │ ├── d_fr_guanido.gz │ ├── d_fr_guanido.png │ ├── d_fr_halogen.dist │ ├── d_fr_halogen.gz │ ├── d_fr_halogen.png │ ├── d_fr_hdrzine.dist │ ├── d_fr_hdrzine.gz │ ├── d_fr_hdrzine.png │ ├── d_fr_hdrzone.dist │ ├── d_fr_hdrzone.gz │ ├── d_fr_hdrzone.png │ ├── d_fr_imidazole.dist │ ├── d_fr_imidazole.gz │ ├── d_fr_imidazole.png │ ├── d_fr_imide.dist │ ├── d_fr_imide.gz │ ├── d_fr_imide.png │ ├── d_fr_isocyan.dist │ ├── d_fr_isocyan.gz │ ├── d_fr_isocyan.png │ ├── d_fr_isothiocyan.dist │ ├── d_fr_isothiocyan.gz │ ├── d_fr_isothiocyan.png │ ├── d_fr_ketone.dist │ ├── d_fr_ketone.gz │ ├── d_fr_ketone.png │ ├── d_fr_ketone_Topliss.dist │ ├── d_fr_ketone_Topliss.gz │ ├── d_fr_ketone_Topliss.png │ ├── d_fr_lactam.dist │ ├── d_fr_lactam.gz │ ├── d_fr_lactam.png │ ├── d_fr_lactone.dist │ ├── d_fr_lactone.gz │ ├── d_fr_lactone.png │ ├── d_fr_methoxy.dist │ ├── d_fr_methoxy.gz │ ├── d_fr_methoxy.png │ ├── d_fr_morpholine.dist │ ├── d_fr_morpholine.gz │ ├── d_fr_morpholine.png │ ├── d_fr_nitrile.dist │ ├── d_fr_nitrile.gz │ ├── d_fr_nitrile.png │ ├── d_fr_nitro.dist │ ├── d_fr_nitro.gz │ ├── d_fr_nitro.png │ ├── d_fr_nitro_arom.dist │ ├── d_fr_nitro_arom.gz │ ├── d_fr_nitro_arom.png │ ├── d_fr_nitro_arom_nonortho.dist │ ├── d_fr_nitro_arom_nonortho.gz │ ├── d_fr_nitro_arom_nonortho.png │ ├── d_fr_nitroso.dist │ ├── d_fr_nitroso.gz │ ├── d_fr_nitroso.png │ ├── d_fr_oxazole.dist │ ├── d_fr_oxazole.gz │ ├── d_fr_oxazole.png │ ├── d_fr_oxime.dist │ ├── d_fr_oxime.gz │ ├── d_fr_oxime.png │ ├── d_fr_para_hydroxylation.dist │ ├── d_fr_para_hydroxylation.gz │ ├── d_fr_para_hydroxylation.png │ ├── d_fr_phenol.dist │ ├── d_fr_phenol.gz │ ├── d_fr_phenol.png │ ├── d_fr_phenol_noOrthoHbond.dist │ ├── d_fr_phenol_noOrthoHbond.gz │ ├── d_fr_phenol_noOrthoHbond.png │ ├── d_fr_phos_acid.dist │ ├── d_fr_phos_acid.gz │ ├── d_fr_phos_acid.png │ ├── d_fr_phos_ester.dist │ ├── d_fr_phos_ester.gz │ ├── d_fr_phos_ester.png │ ├── d_fr_piperdine.dist │ ├── d_fr_piperdine.gz │ ├── d_fr_piperdine.png │ ├── d_fr_piperzine.dist │ ├── d_fr_piperzine.gz │ ├── d_fr_piperzine.png │ ├── d_fr_priamide.dist │ ├── d_fr_priamide.gz │ ├── d_fr_priamide.png │ ├── d_fr_prisulfonamd.dist │ ├── d_fr_prisulfonamd.gz │ ├── d_fr_prisulfonamd.png │ ├── d_fr_pyridine.dist │ ├── d_fr_pyridine.gz │ ├── d_fr_pyridine.png │ ├── d_fr_quatN.dist │ ├── d_fr_quatN.gz │ ├── d_fr_quatN.png │ ├── d_fr_sulfide.dist │ ├── d_fr_sulfide.gz │ ├── d_fr_sulfide.png │ ├── d_fr_sulfonamd.dist │ ├── d_fr_sulfonamd.gz │ ├── d_fr_sulfonamd.png │ ├── d_fr_sulfone.dist │ ├── d_fr_sulfone.gz │ ├── d_fr_sulfone.png │ ├── d_fr_term_acetylene.dist │ ├── d_fr_term_acetylene.gz │ ├── d_fr_term_acetylene.png │ ├── d_fr_tetrazole.dist │ ├── d_fr_tetrazole.gz │ ├── d_fr_tetrazole.png │ ├── d_fr_thiazole.dist │ ├── d_fr_thiazole.gz │ ├── d_fr_thiazole.png │ ├── d_fr_thiocyan.dist │ ├── d_fr_thiocyan.gz │ ├── d_fr_thiocyan.png │ ├── d_fr_thiophene.dist │ ├── d_fr_thiophene.gz │ ├── d_fr_thiophene.png │ ├── d_fr_unbrch_alkane.dist │ ├── d_fr_unbrch_alkane.gz │ ├── d_fr_unbrch_alkane.png │ ├── d_fr_urea.dist │ ├── d_fr_urea.gz │ ├── d_fr_urea.png │ ├── d_qed.dist │ ├── d_qed.gz │ ├── d_qed.png │ └── make_histdists.py ├── test1-noheader.smi ├── test1.smi ├── test2-nolineending.smi └── test2.smi ├── descriptastorus ├── DescriptaStore.py ├── MolFileIndex.py ├── __init__.py ├── append_store.py ├── cli │ ├── __init__.py │ ├── storus.py │ └── validate.py ├── descriptors │ ├── DescriptorGenerator.py │ ├── QED.py │ ├── __init__.py │ ├── dists.py │ ├── hists.py │ ├── rdDescriptors.py │ └── rdNormalizedDescriptors.py ├── keyvalue.py ├── make_store.py ├── mode.py ├── raw.py ├── stores │ ├── __init__.py │ ├── dbmstore.py │ └── kyotostore.py └── utils.py ├── docs ├── NormalizedDescriptors.docx ├── NormalizedDescriptors.md └── img │ ├── balabanj.png │ ├── fr_isocyan.png │ ├── fr_pyridine.png │ └── kappa2.png ├── requirements.txt ├── scripts ├── check-compatible.py ├── storetocsv.py ├── storus.py └── test-store.py ├── setup.py └── tests ├── datahook.py ├── expected_FPdescriptor_data.py ├── expected_normalized_results.py ├── test_CLI.py ├── test_CanonicalizeInput.py ├── test_ChiralMorgan.py ├── test_Descriptastore.py ├── test_DescriptastoreAppend.py ├── test_FPDescriptors.py ├── test_NoneReturnFromDescriptorEngine.py ├── test_RDNormalized.py ├── test_RawStorage.py ├── test_StoreNansMultiProcess.py ├── test_cache.py ├── test_keyvalue.py ├── test_pandas.py ├── test_rawStore.py ├── test_smiles_reindex.py └── test_test1.py /LICENSE: -------------------------------------------------------------------------------- 1 | Copyright (c) 2018-2023, Novartis Institutes for BioMedical Research Inc. 2 | All rights reserved. 3 | 4 | Redistribution and use in source and binary forms, with or without 5 | modification, are permitted provided that the following conditions are 6 | met: 7 | 8 | * Redistributions of source code must retain the above copyright 9 | notice, this list of conditions and the following disclaimer. 10 | * Redistributions in binary form must reproduce the above 11 | copyright notice, this list of conditions and the following 12 | disclaimer in the documentation and/or other materials provided 13 | with the distribution. 14 | * Neither the name of Novartis Institutes for BioMedical Research Inc. 15 | nor the names of its contributors may be used to endorse or promote 16 | products derived from this software without specific prior written 17 | permission. 18 | # 19 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS 20 | "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT 21 | LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR 22 | A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT 23 | OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, 24 | SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT 25 | LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, 26 | DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY 27 | THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT 28 | (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 29 | OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 30 | 31 | -------------------------------------------------------------------------------- /data/d_descriptors/d_BCUT2D_CHGHI.dist: -------------------------------------------------------------------------------- 1 | (('johnsonsu', (-1.6245614331376719, 2.1719415305893515, 2.064511343106475, 0.24141387621400345)), -0.4115095219374226, 3.3251160579923082, 2.2841113855621624, 0.16139073015881059) 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-4.055922822900866, 143.3627728675061)), -3.6127063994677173, -0.2893, -2.3303166244228195, 0.18711889357172828) -------------------------------------------------------------------------------- /data/d_descriptors/d_BCUT2D_MRHI.dist: -------------------------------------------------------------------------------- 1 | (('gennorm', (0.44827757729400064, 5.970164269372007, 0.0909514272936255)), 0.8238, 14.209994292079024, 6.686803555281222, 1.145017779458028) -------------------------------------------------------------------------------- /data/d_descriptors/d_BCUT2D_MRLOW.dist: -------------------------------------------------------------------------------- 1 | (('johnsonsu', (-0.6093771329376849, 0.394980133231176, -0.13778176070922665, 0.01343898764557163)), -1.1213568761921957, 2.558409381635653, 0.011816895565777374, 0.29596296907287306) -------------------------------------------------------------------------------- /data/d_descriptors/d_BCUT2D_MWHI.dist: 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0.024136054923030247)), 0, 2, 0.09929695078655505, 0.3106727570704293] -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_sulfonamd.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/data/d_descriptors/d_fr_sulfonamd.gz -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_sulfonamd.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/data/d_descriptors/d_fr_sulfonamd.png -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_sulfone.dist: -------------------------------------------------------------------------------- 1 | ['d_descriptors/d_fr_sulfone.gz', ('pearson3', (2.196096781694557, 0.009513879681788937, 0.01044670027530296)), 0, 3, 0.021361495304671328, 0.14807178403739918] -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_sulfone.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/data/d_descriptors/d_fr_sulfone.gz -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_sulfone.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/data/d_descriptors/d_fr_sulfone.png -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_term_acetylene.dist: -------------------------------------------------------------------------------- 1 | ['d_descriptors/d_fr_term_acetylene.gz', ('tukeylambda', (1.56196184906287, 0.005212203460720155, 0.008141262955574484)), 0, 2, 0.004260298220875461, 0.06634877000162641] -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_term_acetylene.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/data/d_descriptors/d_fr_term_acetylene.gz -------------------------------------------------------------------------------- /data/d_descriptors/d_fr_term_acetylene.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/data/d_descriptors/d_fr_term_acetylene.png 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import numpy 7 | import functools, operator 8 | from numpy import inf,nan 9 | import bisect 10 | from descriptastorus.descriptors import hists 11 | 12 | def histcdf(x, dist, N): 13 | p = bisect.bisect(dist, (x,)) 14 | if p < N: 15 | return dist[p][1] 16 | return 1.0 17 | 18 | changed = False 19 | histdists = hists.hists 20 | for f in os.listdir('.'): 21 | head, ext = os.path.splitext(f) 22 | if ext == ".gz": 23 | name = head.replace("d_", "") 24 | if name in histdists: 25 | print(f"Skipping {name}", file=sys.stderr) 26 | continue 27 | 28 | with gzip.open(f) as f: 29 | txt = f.read() 30 | dist = eval(txt) 31 | if inf in dist: 32 | dist = [x for x in dist if numpy.isfinite(x)] 33 | n = min(1000,len(set(dist))) 34 | hist, xaxis = numpy.histogram(dist, bins=n) 35 | total = functools.reduce(operator.add, hist) 36 | bins = [] 37 | last = 0.0 38 | for value, x in zip(hist, xaxis): 39 | assert value >= 0 40 | last += value 41 | bins.append((x, last/total)) 42 | N = len(dist) 43 | for v in dist: 44 | histcdf(v, dist, N) 45 | 46 | histdist[name] = bins 47 | changed = True 48 | 49 | if changed: 50 | print("Writing temporary histsdist to data directory", file=sys.stderr) 51 | text = repr(histdist) 52 | text = text.replace("],", "],\n\t") 53 | filename = hists.__file__ 54 | if os.path.splitext(filename) == ".pyc": 55 | filename = filename[:-1] 56 | 57 | open(filename, 'w').write(f"hists = {text}") 58 | else: 59 | print("No new datafiles added", file=sys.stderr) 60 | -------------------------------------------------------------------------------- /data/test1-noheader.smi: -------------------------------------------------------------------------------- 1 | smiles name 2 | c1ccccc1 1 3 | c1ccccc1C 2 4 | c1ccccc1CC 3 5 | c1ccccc1CCCC 4 6 | c1ccccc1CCCCC 5 7 | c1ccccc1CCCCCC 6 8 | c1ccccc1CCCCCC 7 9 | c1ccccc1CCCCCCC 8 10 | c1ccccc1CCCCCCCC 9 11 | c1ccccc1CCCCCCCCC 10 12 | c1ccccc1CCCCCCCCCC 11 13 | c1ccccc1CCCCCCCCCCC 12 14 | c1ccccc1CCCCCCCCCCCC 13 15 | c1cccc[X]c1CCCCCCCCCCCC 14 16 | -------------------------------------------------------------------------------- /data/test1.smi: -------------------------------------------------------------------------------- 1 | smiles name 2 | c1ccccc1 1 3 | c1ccccc1C 2 4 | c1ccccc1CC 3 5 | c1ccccc1CCCC 4 6 | c1ccccc1CCCCC 5 7 | c1ccccc1CCCCCC 6 8 | c1ccccc1CCCCCC 7 9 | c1ccccc1CCCCCCC 8 10 | c1ccccc1CCCCCCCC 9 11 | c1ccccc1CCCCCCCCC 10 12 | c1ccccc1CCCCCCCCCC 11 13 | c1ccccc1CCCCCCCCCCC 12 14 | c1ccccc1CCCCCCCCCCCC 13 15 | c1cccc[X]c1CCCCCCCCCCCC 14 16 | -------------------------------------------------------------------------------- /data/test2-nolineending.smi: -------------------------------------------------------------------------------- 1 | smiles name 2 | c1ccccc1 1 3 | c1ccccc1C 2 4 | c1ccccc1CC 3 5 | c1ccccc1CCCC 4 6 | c1ccccc1CCCCC 5 7 | c1ccccc1CCCCCC 6 8 | c1ccccc1CCCCCC 7 9 | c1ccccc1CCCCCCC 8 10 | c1ccccc1CCCCCCCC 9 11 | c1ccccc1CCCCCCCCC 10 12 | c1ccccc1CCCCCCCCCC 11 13 | c1ccccc1CCCCCCCCCCC 12 14 | c1ccccc1CCCCCCCCCCCC 13 15 | c1cccc[X]c1CCCCCCCCCCCC 14 16 | -------------------------------------------------------------------------------- /data/test2.smi: -------------------------------------------------------------------------------- 1 | 1 c1ccccc1 dsfjdasf 2 | 2 c1ccccc1C fdjfjkfk 3 | 3 c1ccccc1CC dklakdjfkf 4 | 4 c1ccccc1CCCC asdlkfjasdf1 5 | 5 c1ccccc1CCCCC asdlkfjasdf2 6 | 6 c1ccccc1CCCCCC asdlkfjasdf3 7 | 7 c1ccccc1CCCCCC asdlkfjasdf4 8 | 8 c1ccccc1CCCCCCC asdlkfjasdf5 9 | 9 c1ccccc1CCCCCCCC asdlkfjasdf6 10 | 10 c1ccccc1CCCCCCCCC asdlkfjasdf7 11 | 11 c1ccccc1CCCCCCCCCC asdlkfjasdf8 12 | 12 c1ccccc1CCCCCCCCCCC asdlkfjasdf9 13 | 13 c1ccccc1CCCCCCCCCCCC asdlkfjasdf10 14 | -------------------------------------------------------------------------------- /descriptastorus/__init__.py: -------------------------------------------------------------------------------- 1 | # Copyright (c) 2018, Novartis Institutes for BioMedical Research Inc. 2 | # All rights reserved. 3 | # 4 | # Redistribution and use in source and binary forms, with or without 5 | # modification, are permitted provided that the following conditions are 6 | # met: 7 | # 8 | # * Redistributions of source code must retain the above copyright 9 | # notice, this list of conditions and the following disclaimer. 10 | # * Redistributions in binary form must reproduce the above 11 | # copyright notice, this list of conditions and the following 12 | # disclaimer in the documentation and/or other materials provided 13 | # with the distribution. 14 | # * Neither the name of Novartis Institutes for BioMedical Research Inc. 15 | # nor the names of its contributors may be used to endorse or promote 16 | # products derived from this software without specific prior written 17 | # permission. 18 | # 19 | # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS 20 | # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT 21 | # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR 22 | # A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT 23 | # OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, 24 | # SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT 25 | # LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, 26 | # DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY 27 | # THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT 28 | # (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 29 | # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 30 | # 31 | from . import raw 32 | from .DescriptaStore import DescriptaStore 33 | from .mode import Mode 34 | 35 | # try and load key stores 36 | from . import stores 37 | __version__ = "2.8.0" 38 | 39 | -------------------------------------------------------------------------------- /descriptastorus/cli/__init__.py: -------------------------------------------------------------------------------- 1 | # Copyright (c) 2018, Novartis Institutes for BioMedical Research Inc. 2 | # All rights reserved. 3 | # 4 | # Redistribution and use in source and binary forms, with or without 5 | # modification, are permitted provided that the following conditions are 6 | # met: 7 | # 8 | # * Redistributions of source code must retain the above copyright 9 | # notice, this list of conditions and the following disclaimer. 10 | # * Redistributions in binary form must reproduce the above 11 | # copyright notice, this list of conditions and the following 12 | # disclaimer in the documentation and/or other materials provided 13 | # with the distribution. 14 | # * Neither the name of Novartis Institutes for BioMedical Research Inc. 15 | # nor the names of its contributors may be used to endorse or promote 16 | # products derived from this software without specific prior written 17 | # permission. 18 | # 19 | # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS 20 | # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT 21 | # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR 22 | # A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT 23 | # OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, 24 | # SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT 25 | # LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, 26 | # DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY 27 | # THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT 28 | # (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 29 | # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 30 | # 31 | -------------------------------------------------------------------------------- /descriptastorus/descriptors/__init__.py: -------------------------------------------------------------------------------- 1 | from .DescriptorGenerator import * 2 | from .rdDescriptors import * 3 | from .rdNormalizedDescriptors import * 4 | 5 | 6 | 7 | -------------------------------------------------------------------------------- /descriptastorus/keyvalue.py: -------------------------------------------------------------------------------- 1 | from .raw import Mode 2 | import logging 3 | logger = logging.getLogger("descriptastorus") 4 | 5 | class KeyValueAPI: 6 | """Simple API to wrap various key value stores""" 7 | REGISTRY = {} 8 | 9 | @staticmethod 10 | def register(name, store): 11 | KeyValueAPI.REGISTRY[name] = store 12 | 13 | @staticmethod 14 | def get_store(name): 15 | res = KeyValueAPI.REGISTRY.get(name, None) 16 | if res is None: 17 | logger.exception("Failed to retrieve key value store type %r", name) 18 | raise RuntimeError("Failed to retrieve key value store") 19 | return res 20 | 21 | def get_actual_filename(self, filename): 22 | raise NotImplementedError 23 | 24 | 25 | def open(self, filename, mode=Mode.READONLY): 26 | raise NotImplementedError 27 | 28 | def close(self): 29 | raise NotImplementedError 30 | 31 | def get_raw(self, key): 32 | """Get the value for a particular key (str or bytes 33 | depending on the python version)""" 34 | raise NotImplementedError 35 | 36 | def set_raw(self, key, value): 37 | """Set the value for a particular key. Values 38 | must be str or bytes depending on the python version""" 39 | raise NotImplementedError 40 | 41 | def get(self, key, default=None): 42 | try: 43 | return eval(self.get_raw(key)) 44 | except: 45 | return default 46 | 47 | def set(self, key, value): 48 | self.set_raw(key, repr(value)) 49 | 50 | 51 | def __contains__(self, k): 52 | return NotImplementedError 53 | 54 | -------------------------------------------------------------------------------- /descriptastorus/mode.py: -------------------------------------------------------------------------------- 1 | class Mode: 2 | READONLY = 0 3 | WRITE = 1 4 | APPEND = 2 5 | READONCE = 3 # read through the file once... 6 | -------------------------------------------------------------------------------- /descriptastorus/stores/__init__.py: -------------------------------------------------------------------------------- 1 | from . import kyotostore 2 | from . import dbmstore 3 | -------------------------------------------------------------------------------- /descriptastorus/stores/dbmstore.py: -------------------------------------------------------------------------------- 1 | from ..keyvalue import KeyValueAPI 2 | from ..raw import Mode 3 | import logging, os 4 | import dbm 5 | 6 | class DBMStore(KeyValueAPI): 7 | DB = dbm 8 | STORE = "dbm" 9 | def open(self, fn, mode): 10 | filename = self._get_dbm_name(fn) 11 | 12 | if mode in [Mode.READONLY, Mode.READONCE]: 13 | db = self.DB.open(filename, 'r') 14 | elif mode == Mode.WRITE: 15 | db = self.DB.open(filename, 'c') 16 | elif mode == Mode.APPEND: 17 | db = self.DB.open(filename, 'w') 18 | else: 19 | raise ValueError("Invalid mode %r for opening %s"%(mode, self.__class__.__name__)) 20 | 21 | assert os.path.exists(self.get_actual_filename(fn)), self.get_actual_filename(fn) 22 | self.db = db 23 | 24 | def _get_dbm_name(self, fn): 25 | return fn + ".dumbdb" 26 | 27 | def get_actual_filename(self, fn): 28 | return self._get_dbm_name(fn) + ".db" 29 | 30 | def close(self): 31 | self.db.close() 32 | 33 | def get_raw(self, key): 34 | return self.db[key] 35 | 36 | def set_raw(self, key, value): 37 | self.db[key] = value 38 | 39 | def __contains__(self, key): 40 | return key in self.db 41 | 42 | 43 | KeyValueAPI.register("dbmstore", DBMStore) 44 | 45 | 46 | -------------------------------------------------------------------------------- /descriptastorus/stores/kyotostore.py: -------------------------------------------------------------------------------- 1 | from ..keyvalue import KeyValueAPI 2 | from ..raw import Mode 3 | import logging, os 4 | 5 | logger = logging.getLogger("descriptastorus") 6 | 7 | try: 8 | import kyotocabinet 9 | 10 | class KyotoStore(KeyValueAPI): 11 | STORE = "kyotocabinet" 12 | def open(self, fn, mode): 13 | fn = self.get_actual_filename(fn) 14 | 15 | cabinet = self.cabinet = kyotocabinet.DB() 16 | if mode in [Mode.READONLY, Mode.READONCE]: 17 | flags = kyotocabinet.DB.OREADER 18 | elif mode == Mode.WRITE: 19 | flags = kyotocabinet.DB.OWRITER | kyotocabinet.DB.OCREATE 20 | elif mode == Mode.APPEND: 21 | flags = kyotocabinet.DB.OWRITER 22 | else: 23 | raise ValueError("Invalide mode %r for opening %s"%(mode, self.__class__.__name__)) 24 | cabinet.open(fn, flags) 25 | 26 | def close(self): 27 | self.cabinet.close() 28 | 29 | def get_actual_filename(self, fn): 30 | fn += ".kch" 31 | return fn 32 | 33 | def get_raw(self, key): 34 | return self.cabinet[key] 35 | 36 | def set_raw(self, key, value): 37 | self.cabinet[key] = value 38 | 39 | def __contains__(self, key): 40 | return key in self.cabinet 41 | 42 | KeyValueAPI.register("kyotostore", KyotoStore) 43 | except ImportError: 44 | pass 45 | 46 | 47 | 48 | -------------------------------------------------------------------------------- /descriptastorus/utils.py: -------------------------------------------------------------------------------- 1 | def raw_to_libsvm(ofile, store, full_first_header=False): 2 | """Write a raw store to libsvm format 3 | 4 | :param ofile: file like object to write to 5 | :param store: the raw store 6 | :param full_first_header: Write the full first line regardless of sparseness 7 | """ 8 | 9 | for idx,data in enumerate(store): 10 | line = [] 11 | for label_idx, (c, v) in enumerate(zip(store.colnames, data)): 12 | if full_first_header and idx == 0: 13 | line.append("%s:%f"%(label_idx, v)) 14 | elif v: 15 | line.append("%s:%f"%(label_idx, v)) 16 | ofile.write(" ".join(line)) 17 | ofile.write("\n") 18 | 19 | 20 | -------------------------------------------------------------------------------- /docs/NormalizedDescriptors.docx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/docs/NormalizedDescriptors.docx -------------------------------------------------------------------------------- /docs/img/balabanj.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/docs/img/balabanj.png -------------------------------------------------------------------------------- /docs/img/fr_isocyan.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/docs/img/fr_isocyan.png -------------------------------------------------------------------------------- /docs/img/fr_pyridine.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/docs/img/fr_pyridine.png -------------------------------------------------------------------------------- /docs/img/kappa2.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bp-kelley/descriptastorus/9a190343bcd3cfd35142d378d952613bcac40797/docs/img/kappa2.png -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | pandas-flavor==0.2.0 2 | pandas>=0.24.0 3 | scipy>=1.7.0 4 | rdkit>=2022.3.3 5 | -------------------------------------------------------------------------------- /scripts/storus.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | """storus 3 | see Description below 4 | """ 5 | from descriptastorus.cli import storus 6 | storus.main() 7 | 8 | 9 | 10 | 11 | 12 | -------------------------------------------------------------------------------- /scripts/test-store.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | # Copyright (c) 2018, Novartis Institutes for BioMedical Research Inc. 3 | # All rights reserved. 4 | # 5 | # Redistribution and use in source and binary forms, with or without 6 | # modification, are permitted provided that the following conditions are 7 | # met: 8 | # 9 | # * Redistributions of source code must retain the above copyright 10 | # notice, this list of conditions and the following disclaimer. 11 | # * Redistributions in binary form must reproduce the above 12 | # copyright notice, this list of conditions and the following 13 | # disclaimer in the documentation and/or other materials provided 14 | # with the distribution. 15 | # * Neither the name of Novartis Institutes for BioMedical Research Inc. 16 | # nor the names of its contributors may be used to endorse or promote 17 | # products derived from this software without specific prior written 18 | # permission. 19 | # 20 | # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS 21 | # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT 22 | # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR 23 | # A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT 24 | # OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, 25 | # SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT 26 | # LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, 27 | # DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY 28 | # THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT 29 | # (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 30 | # OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 31 | # 32 | """storus 33 | see Description below 34 | """ 35 | from descriptastorus.cli import validate 36 | validate.main() 37 | 38 | 39 | 40 | 41 | 42 | 43 | -------------------------------------------------------------------------------- /tests/datahook.py: -------------------------------------------------------------------------------- 1 | import os 2 | datadir = os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "data")) 3 | -------------------------------------------------------------------------------- /tests/test_cache.py: -------------------------------------------------------------------------------- 1 | from __future__ import print_function 2 | import unittest 3 | from rdkit.Chem import AllChem 4 | import numpy, math 5 | from descriptastorus import make_store, DescriptaStore 6 | from descriptastorus.descriptors import ( 7 | rdDescriptors, rdNormalizedDescriptors, DescriptorGenerator, dists) 8 | import contextlib, tempfile, os, shutil, sys 9 | import datahook 10 | from descriptastorus.descriptors import DescriptorGenerator 11 | 12 | class FakeD(DescriptorGenerator): 13 | NAME = "FAKED" 14 | def GetColumns(self): 15 | return ["FAKED"] 16 | 17 | def calculateMol(self, m, smiles, internalParsing): 18 | return [len(smiles)] 19 | 20 | d = FakeD() 21 | 22 | 23 | class TestCase(unittest.TestCase): 24 | def testCache(self): 25 | smiles = ["C" * i for i in range(1,40)] 26 | smiles2 = ["C" * i for i in range(40,90)] 27 | 28 | m1, res = d.processSmiles(smiles) 29 | self.assertEqual(len(d.cache), len(smiles)) 30 | 31 | # all found 32 | m2, res2 = d.processSmiles(smiles) 33 | self.assertEqual(res, res2) 34 | self.assertEqual(d.cache_hit, len(smiles)) 35 | self.assertEqual(m1, m2) # mols should be the same 36 | 37 | # some found 38 | d.cache_hit = d.cache_miss = 0 39 | _, res3 = d.processSmiles(smiles + smiles2) 40 | self.assertEqual(d.cache_hit, len(smiles)) 41 | self.assertEqual(d.cache_miss, len(smiles2)) 42 | 43 | d.cache.clear() 44 | d.cache_hit = d.cache_miss = 0 45 | _, res4 = d.processSmiles(smiles + smiles2) 46 | self.assertEqual(d.cache_hit, 0) 47 | self.assertEqual(d.cache_miss, len(smiles) + len(smiles2)) 48 | 49 | self.assertEqual(res3, res4) 50 | 51 | smiles = ["X"] + ["C" * i for i in range(1,40)] 52 | d.cache_hit = d.cache_miss = 0 53 | 54 | m1, res = d.processSmiles(smiles) 55 | self.assertEqual(d.cache_miss, 1) 56 | self.assertEqual(res[0], None) 57 | 58 | if __name__ == '__main__': #pragma: no cover 59 | unittest.main() 60 | 61 | -------------------------------------------------------------------------------- /tests/test_keyvalue.py: -------------------------------------------------------------------------------- 1 | from __future__ import print_function 2 | import sys, unittest 3 | from descriptastorus import keyvalue 4 | from descriptastorus.mode import Mode 5 | import logging, os, shutil, numpy, random, time 6 | 7 | try: 8 | import kyotocabinet 9 | except: 10 | kyotocabinet = None 11 | 12 | class TestKeyValue(unittest.TestCase): 13 | directory = "mydir5" 14 | 15 | def setUp(self): 16 | if os.path.exists(self.directory): 17 | logging.info("startup: Removing directory") 18 | shutil.rmtree(self.directory) 19 | os.mkdir(self.directory) 20 | 21 | def tearDown(self): 22 | if os.path.exists(self.directory): 23 | logging.info("tear down: Removing directory") 24 | shutil.rmtree(self.directory) 25 | 26 | @unittest.skipUnless(kyotocabinet, "kyotocabinet is not available") 27 | def test_set_get_kyoto(self): 28 | store = keyvalue.KeyValueAPI.get_store("kyotostore") 29 | if store: 30 | s = store() 31 | self.assertTrue(os.path.exists(self.directory)) 32 | fn = os.path.join(self.directory, "foo") 33 | s.open(fn, Mode.WRITE) 34 | s.set('0', 1) 35 | self.assertEqual(s.get('0'), 1) 36 | 37 | s.set('1', [1,2,3,4]) 38 | self.assertEqual(s.get('1'), [1,2,3,4]) 39 | 40 | def test_set_get_dbm(self): 41 | store = keyvalue.KeyValueAPI.get_store("dbmstore") 42 | 43 | s = store() 44 | self.assertTrue(os.path.exists(self.directory)) 45 | fn = os.path.join(self.directory, "foo") 46 | s.open(fn, Mode.WRITE) 47 | s.set('0', 1) 48 | self.assertEqual(s.get('0'), 1) 49 | 50 | s.set('1', [1,2,3,4]) 51 | self.assertEqual(s.get('1'), [1,2,3,4]) 52 | s.close() 53 | 54 | s.open(fn, Mode.READONLY) 55 | self.assertEqual(s.get('1'), [1,2,3,4]) 56 | s.close() 57 | 58 | 59 | 60 | if __name__ == '__main__': #pragma: no cover 61 | unittest.main() 62 | 63 | 64 | -------------------------------------------------------------------------------- /tests/test_pandas.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | import pandas 3 | import descriptastorus.descriptors 4 | 5 | class TestPandasDataFrame(unittest.TestCase): 6 | def test_pd_descriptors(self): 7 | smiles = ["C"*i for i in range(1,10)] 8 | df = pandas.DataFrame(dict(smiles=smiles)) 9 | df2 = descriptastorus.descriptors.create_descriptors( 10 | df, mols_column_name="smiles", generator_names=["Morgan3Counts","RDKit2D"]) 11 | g = descriptastorus.descriptors.MakeGenerator(["Morgan3Counts","RDKit2D"]) 12 | self.assertEqual(len(df2), 9) 13 | for a,b in zip(df2.columns, g.GetColumns()): 14 | self.assertEqual(a,b) 15 | 16 | 17 | if __name__ == "__main__": 18 | print("running") 19 | unittest.main() 20 | -------------------------------------------------------------------------------- /tests/test_rawStore.py: -------------------------------------------------------------------------------- 1 | from __future__ import print_function 2 | import sys, unittest 3 | from descriptastorus import raw 4 | import logging, os, shutil, numpy, random, time 5 | 6 | class TestRawStore(unittest.TestCase): 7 | directory = "mydir4" 8 | 9 | def startUp(self): 10 | if os.path.exists(self.directory): 11 | logging.info("startup: Removing directory") 12 | shutil.rmtree(self.directory) 13 | def tearDown(self): 14 | if os.path.exists(self.directory): 15 | logging.info("tear down: Removing directory") 16 | shutil.rmtree(self.directory) 17 | 18 | def testStore(self): 19 | counts = [("m3%d"%d, numpy.uint8) for d in range(2048)] 20 | rddescriptors = [("rd%d"%d, numpy.float64) for d in range(20)] 21 | cols = counts + rddescriptors 22 | 23 | N=4000 24 | t1 = time.time() 25 | s = raw.MakeStore(cols, N, self.directory) 26 | print (time.time()-t1, "seconds to make the raw storage") 27 | print(s.rowbytes) 28 | print(s.pack_format) 29 | t1 = time.time() 30 | for i in range(N): 31 | if i % 100000 == 0: 32 | print (i, time.time()-t1) 33 | row = tuple([i%256] * len(counts) + [float(i)]*len(rddescriptors)) 34 | s.putRow(i, row) 35 | self.assertEqual(s.get(i), row) 36 | 37 | for x in range(10000): 38 | i = random.randint(0,N-1) 39 | try: 40 | row = s.get(i) 41 | except: 42 | logging.exception("Failed to get row %s", i) 43 | raise 44 | self.assertEqual(row, tuple([i%256] * len(counts) + [float(i)]*len(rddescriptors))) 45 | s.close() 46 | 47 | if __name__ == '__main__': #pragma: no cover 48 | unittest.main() 49 | 50 | 51 | -------------------------------------------------------------------------------- /tests/test_test1.py: -------------------------------------------------------------------------------- 1 | import unittest 2 | from descriptastorus import MolFileIndex 3 | import os, shutil 4 | import logging 5 | 6 | import datahook 7 | 8 | TEST_DIR = "test1" 9 | 10 | class TestCase(unittest.TestCase): 11 | def setUp(self): 12 | if os.path.exists(TEST_DIR): 13 | shutil.rmtree(TEST_DIR, ignore_errors=True) 14 | index = self.index = MolFileIndex.MakeSmilesIndex( 15 | os.path.join(datahook.datadir, "../data/test1.smi"), TEST_DIR, hasHeader=True, 16 | smilesColumn="smiles", nameColumn="name") 17 | 18 | def tearDown(self): 19 | if os.path.exists(TEST_DIR): 20 | shutil.rmtree(TEST_DIR, ignore_errors=True) 21 | 22 | 23 | def testIndexing(self): 24 | logging.info("Running index test") 25 | self.assertEqual(self.index.N, 14) 26 | self.assertEqual(self.index.getMol(12), 'c1ccccc1CCCCCCCCCCCC') 27 | self.assertEqual(self.index.getName(12), '13') 28 | 29 | self.assertEqual(self.index.getRDMol(13), None) 30 | 31 | 32 | if __name__ == '__main__': 33 | logging.getLogger().setLevel(logging.INFO) 34 | unittest.main() 35 | --------------------------------------------------------------------------------