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}