rdkit.Chem.MolDb.FingerprintUtils module¶
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rdkit.Chem.MolDb.FingerprintUtils.BuildAtomPairFP(mol)¶
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rdkit.Chem.MolDb.FingerprintUtils.BuildAvalonFP(mol, smiles=None)¶
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rdkit.Chem.MolDb.FingerprintUtils.BuildMorganFP(mol)¶
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rdkit.Chem.MolDb.FingerprintUtils.BuildPharm2DFP(mol)¶
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rdkit.Chem.MolDb.FingerprintUtils.BuildRDKitFP(mol)¶
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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'))¶
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rdkit.Chem.MolDb.FingerprintUtils.BuildTorsionsFP(mol)¶
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rdkit.Chem.MolDb.FingerprintUtils.DepickleFP(pkl, similarityMethod)¶
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class
rdkit.Chem.MolDb.FingerprintUtils.LayeredOptions¶ Bases:
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static
GetFingerprint(mol, query=True)¶
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static
GetQueryText(mol, query=True)¶
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static
GetWords(mol, query=True)¶
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fpSize= 1024¶
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loadLayerFlags= 4294967295¶
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maxPath= 6¶
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minPath= 1¶
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nWords= 32¶
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searchLayerFlags= 7¶
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wordSize= 32¶
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static