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Contains an implementation of Physicochemical property fingerprints, as described in: Kearsley, S. K. et al. "Chemical Similarity Using Physiochemical Property Descriptors." J. Chem.Inf. Model. 36, 118-127 (1996)
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numPathBits = rdMolDescriptors.AtomPairsParameters.numPathBits
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_maxPathLen = 1 << numPathBits-1
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numFpBits = numPathBits+ 2* rdMolDescriptors.AtomPairsParamete
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fpLen = 1 << numFpBits
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_pattyDefs = None hash(x) |
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typMap = dict(CAT= 1, ANI= 2, POL= 3, DON= 4, ACC= 5, HYD= 6,
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Imports: IntSparseIntVect, Chem, rdMolDescriptors, DataStructs, GetAtomPairFingerprint, GetTopologicalTorsionFingerprint, os, re, RDConfig
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>>> from rdkit import Chem >>> AssignPattyTypes(Chem.MolFromSmiles('OCC(=O)O')) ['POL', 'HYD', 'OTH', 'ANI', 'ANI'] |
>>> from rdkit import Chem >>> fp = GetBPFingerprint(Chem.MolFromSmiles('OCC(=O)O')) >>> fp.GetTotalVal() 10 >>> nze=fp.GetNonzeroElements() >>> sorted([(k,v) for k,v in nze.items()]) [(32834, 1), (49219, 2), (98370, 2), (98401, 1), (114753, 2), (114786, 1), (114881, 1)] |
>>> from rdkit import Chem >>> mol = Chem.MolFromSmiles('OCC(N)O') >>> AssignPattyTypes(mol) ['POL', 'HYD', 'HYD', 'CAT', 'POL'] >>> fp = GetBTFingerprint(mol) >>> fp.GetTotalVal() 2 >>> nze=fp.GetNonzeroElements() >>> sorted([(k,v) for k,v in nze.items()]) [(538446850L, 1), (538446852L, 1)] |
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numFpBits
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typMap
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