rdkit.Chem.MolDb.FingerprintUtils module¶

rdkit.Chem.MolDb.FingerprintUtils.BuildAtomPairFP(mol)¶

rdkit.Chem.MolDb.FingerprintUtils.BuildAvalonFP(mol, smiles=None)¶

rdkit.Chem.MolDb.FingerprintUtils.BuildMorganFP(mol)¶

rdkit.Chem.MolDb.FingerprintUtils.BuildPharm2DFP(mol)¶

rdkit.Chem.MolDb.FingerprintUtils.BuildRDKitFP(mol)¶

rdkit.Chem.MolDb.FingerprintUtils.BuildSigFactory(options=None, fdefFile=None, bins=[(2, 3), (3, 4), (4, 5), (5, 6), (6, 7), (7, 8), (8, 100)], skipFeats=('LumpedHydrophobe', 'ZnBinder'))¶

rdkit.Chem.MolDb.FingerprintUtils.BuildTorsionsFP(mol)¶

rdkit.Chem.MolDb.FingerprintUtils.DepickleFP(pkl, similarityMethod)¶

class rdkit.Chem.MolDb.FingerprintUtils.LayeredOptions¶

Bases: object

static GetFingerprint(mol, query=True)¶

static GetQueryText(mol, query=True)¶

static GetWords(mol, query=True)¶

fpSize = 1024¶

loadLayerFlags = 4294967295¶

maxPath = 6¶

minPath = 1¶

nWords = 32¶

searchLayerFlags = 7¶

wordSize = 32¶