Package rdkit :: Package Chem :: Package MolDb :: Module FingerprintUtils
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Module FingerprintUtils

source code

Classes [hide private]
  LayeredOptions
Functions [hide private]
 
BuildSigFactory(options=None, fdefFile=None, bins=[(2,3),(3,4),(4,5),(5,6),(6,7),(7,8),(8,100)], skipFeats=('LumpedHydrophobe','ZnBinder')) source code
 
BuildAtomPairFP(mol) source code
 
BuildTorsionsFP(mol) source code
 
BuildRDKitFP(mol) source code
 
BuildPharm2DFP(mol) source code
 
BuildMorganFP(mol) source code
 
DepickleFP(pkl, similarityMethod) source code
Variables [hide private]
  similarityMethods = {'RDK': DataStructs.ExplicitBitVect, 'Atom...
  supportedSimilarityMethods = list(iterkeys(similarityMethods))

Imports: cPickle, iterkeys, DataStructs, Chem


Variables Details [hide private]

similarityMethods

Value:
{'RDK': DataStructs.ExplicitBitVect, 'AtomPairs': DataStructs.IntSpars\
eIntVect, 'TopologicalTorsions': DataStructs.LongSparseIntVect, 'Pharm\
2D': DataStructs.SparseBitVect, 'Gobbi2D': DataStructs.SparseBitVect, \
'Morgan': DataStructs.UIntSparseIntVect}