OCDocker.DB.Models.Ligands module¶

SQLAlchemy model for ligand descriptors and complex relationships.

Usage:

from OCDocker.DB.Models.Ligands import Ligands

class OCDocker.DB.Models.Ligands.Ligands(**kwargs)[source]¶

Bases: Base

Define the Ligand table

id¶

Primary key of the table

Type:: Integer

complexes¶

Relationship to the Complexes table

Type:: list

allDescriptors¶

List of all descriptor column names

Type:: list

complexes¶

AUTOCORR2D_1¶

AUTOCORR2D_10¶

AUTOCORR2D_100¶

AUTOCORR2D_101¶

AUTOCORR2D_102¶

AUTOCORR2D_103¶

AUTOCORR2D_104¶

AUTOCORR2D_105¶

AUTOCORR2D_106¶

AUTOCORR2D_107¶

AUTOCORR2D_108¶

AUTOCORR2D_109¶

AUTOCORR2D_11¶

AUTOCORR2D_110¶

AUTOCORR2D_111¶

AUTOCORR2D_112¶

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AUTOCORR2D_114¶

AUTOCORR2D_115¶

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AUTOCORR2D_12¶

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AUTOCORR2D_127¶

AUTOCORR2D_128¶

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AUTOCORR2D_149¶

AUTOCORR2D_15¶

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AUTOCORR2D_155¶

AUTOCORR2D_156¶

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AUTOCORR2D_158¶

AUTOCORR2D_159¶

AUTOCORR2D_16¶

AUTOCORR2D_160¶

AUTOCORR2D_161¶

AUTOCORR2D_162¶

AUTOCORR2D_163¶

AUTOCORR2D_164¶

AUTOCORR2D_165¶

AUTOCORR2D_166¶

AUTOCORR2D_167¶

AUTOCORR2D_168¶

AUTOCORR2D_169¶

AUTOCORR2D_17¶

AUTOCORR2D_170¶

AUTOCORR2D_171¶

AUTOCORR2D_172¶

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AUTOCORR2D_174¶

AUTOCORR2D_175¶

AUTOCORR2D_176¶

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AUTOCORR2D_178¶

AUTOCORR2D_179¶

AUTOCORR2D_18¶

AUTOCORR2D_180¶

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AUTOCORR2D_182¶

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AUTOCORR2D_186¶

AUTOCORR2D_187¶

AUTOCORR2D_188¶

AUTOCORR2D_189¶

AUTOCORR2D_19¶

AUTOCORR2D_190¶

AUTOCORR2D_191¶

AUTOCORR2D_192¶

AUTOCORR2D_2¶

AUTOCORR2D_20¶

AUTOCORR2D_21¶

AUTOCORR2D_22¶

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AUTOCORR2D_25¶

AUTOCORR2D_26¶

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AUTOCORR2D_29¶

AUTOCORR2D_3¶

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AUTOCORR2D_39¶

AUTOCORR2D_4¶

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AUTOCORR2D_5¶

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AUTOCORR2D_8¶

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AUTOCORR2D_83¶

AUTOCORR2D_84¶

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AUTOCORR2D_86¶

AUTOCORR2D_87¶

AUTOCORR2D_88¶

AUTOCORR2D_89¶

AUTOCORR2D_9¶

AUTOCORR2D_90¶

AUTOCORR2D_91¶

AUTOCORR2D_92¶

AUTOCORR2D_93¶

AUTOCORR2D_94¶

AUTOCORR2D_95¶

AUTOCORR2D_96¶

AUTOCORR2D_97¶

AUTOCORR2D_98¶

AUTOCORR2D_99¶

Asphericity¶

BCUT2D_CHGHI¶

BCUT2D_CHGLO¶

BCUT2D_LOGPHI¶

BCUT2D_LOGPLOW¶

BCUT2D_MRHI¶

BCUT2D_MRLOW¶

BCUT2D_MWHI¶

BCUT2D_MWLOW¶

BalabanJ¶

BertzCT¶

Chi0¶

Chi0n¶

Chi0v¶

Chi1¶

Chi1n¶

Chi1v¶

Chi2n¶

Chi2v¶

Chi3n¶

Chi3v¶

Chi4n¶

Chi4v¶

EState_VSA1¶

EState_VSA10¶

EState_VSA11¶

EState_VSA2¶

EState_VSA3¶

EState_VSA4¶

EState_VSA5¶

EState_VSA6¶

EState_VSA7¶

EState_VSA8¶

EState_VSA9¶

Eccentricity¶

ExactMolWt¶

FpDensityMorgan1¶

FpDensityMorgan2¶

FpDensityMorgan3¶

FractionCSP3¶

HallKierAlpha¶

HeavyAtomCount¶

HeavyAtomMolWt¶

InertialShapeFactor¶

Kappa1¶

Kappa2¶

Kappa3¶

LabuteASA¶

MaxAbsEStateIndex¶

MaxAbsPartialCharge¶

MaxEStateIndex¶

MaxPartialCharge¶

MinAbsEStateIndex¶

MinAbsPartialCharge¶

MinEStateIndex¶

MinPartialCharge¶

MolLogP¶

MolMR¶

MolWt¶

NHOHCount¶

NOCount¶

NPR1¶

NPR2¶

NumAliphaticCarbocycles¶

NumAliphaticHeterocycles¶

NumAliphaticRings¶

NumAromaticCarbocycles¶

NumAromaticHeterocycles¶

NumAromaticRings¶

NumHAcceptors¶

NumHDonors¶

NumHeteroatoms¶

NumRadicalElectrons¶

NumRotatableBonds¶

NumSaturatedCarbocycles¶

NumSaturatedHeterocycles¶

NumSaturatedRings¶

NumValenceElectrons¶

PEOE_VSA1¶

PEOE_VSA10¶

PEOE_VSA11¶

PEOE_VSA12¶

PEOE_VSA13¶

PEOE_VSA14¶

PEOE_VSA2¶

PEOE_VSA3¶

PEOE_VSA4¶

PEOE_VSA5¶

PEOE_VSA6¶

PEOE_VSA7¶

PEOE_VSA8¶

PEOE_VSA9¶

PMI1¶

PMI2¶

PMI3¶

RadiusOfGyration¶

RingCount¶

SMR_VSA1¶

SMR_VSA10¶

SMR_VSA2¶

SMR_VSA3¶

SMR_VSA4¶

SMR_VSA5¶

SMR_VSA6¶

SMR_VSA7¶

SMR_VSA8¶

SMR_VSA9¶

SlogP_VSA1¶

SlogP_VSA10¶

SlogP_VSA11¶

SlogP_VSA12¶

SlogP_VSA2¶

SlogP_VSA3¶

SlogP_VSA4¶

SlogP_VSA5¶

SlogP_VSA6¶

SlogP_VSA7¶

SlogP_VSA8¶

SlogP_VSA9¶

SpherocityIndex¶

TPSA¶

VSA_EState1¶

VSA_EState10¶

VSA_EState2¶

VSA_EState3¶

VSA_EState4¶

VSA_EState5¶

VSA_EState6¶

VSA_EState7¶

VSA_EState8¶

VSA_EState9¶

created_at¶

fr_Al_COO¶

fr_Al_OH¶

fr_Al_OH_noTert¶

fr_ArN¶

fr_Ar_COO¶

fr_Ar_N¶

fr_Ar_NH¶

fr_Ar_OH¶

fr_COO¶

fr_COO2¶

fr_C_O¶

fr_C_O_noCOO¶

fr_C_S¶

fr_HOCCN¶

fr_Imine¶

fr_NH0¶

fr_NH1¶

fr_NH2¶

fr_N_O¶

fr_Ndealkylation1¶

fr_Ndealkylation2¶

fr_Nhpyrrole¶

fr_SH¶

fr_aldehyde¶

fr_alkyl_carbamate¶

fr_alkyl_halide¶

fr_allylic_oxid¶

fr_amide¶

fr_amidine¶

fr_aniline¶

fr_aryl_methyl¶

fr_azide¶

fr_azo¶

fr_barbitur¶

fr_benzene¶

fr_benzodiazepine¶

fr_bicyclic¶

fr_diazo¶

fr_dihydropyridine¶

fr_epoxide¶

fr_ester¶

fr_ether¶

fr_furan¶

fr_guanido¶

fr_halogen¶

fr_hdrzine¶

fr_hdrzone¶

fr_imidazole¶

fr_imide¶

fr_isocyan¶

fr_isothiocyan¶

fr_ketone¶

fr_ketone_Topliss¶

fr_lactam¶

fr_lactone¶

fr_methoxy¶

fr_morpholine¶

fr_nitrile¶

fr_nitro¶

fr_nitro_arom¶

fr_nitro_arom_nonortho¶

fr_nitroso¶

fr_oxazole¶

fr_oxime¶

fr_para_hydroxylation¶

fr_phenol¶

fr_phenol_noOrthoHbond¶

fr_phos_acid¶

fr_phos_ester¶

fr_piperdine¶

fr_piperzine¶

fr_priamide¶

fr_prisulfonamd¶

fr_pyridine¶

fr_quatN¶

fr_sulfide¶

fr_sulfonamd¶

fr_sulfone¶

fr_term_acetylene¶

fr_tetrazole¶

fr_thiazole¶

fr_thiocyan¶

fr_thiophene¶

fr_unbrch_alkane¶

fr_urea¶

id¶

modified_at¶

name¶

qed¶