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
 
BuildAvalonFP(mol, smiles=None) source code
 
DepickleFP(pkl, similarityMethod) source code
Variables [hide private]
  similarityMethods = {'AtomPairs': <class 'rdkit.DataStructs.cD...
  supportedSimilarityMethods = ['TopologicalTorsions', 'Gobbi2D'...
  __package__ = 'rdkit.Chem.MolDb'

Imports: cPickle, iterkeys, DataStructs, Chem


Variables Details [hide private]

similarityMethods

Value:
{'AtomPairs': <class 'rdkit.DataStructs.cDataStructs.IntSparseIntVect'\
>,
 'Avalon': <class 'rdkit.DataStructs.cDataStructs.ExplicitBitVect'>,
 'Gobbi2D': <class 'rdkit.DataStructs.cDataStructs.SparseBitVect'>,
 'Morgan': <class 'rdkit.DataStructs.cDataStructs.UIntSparseIntVect'>,
 'Pharm2D': <class 'rdkit.DataStructs.cDataStructs.SparseBitVect'>,
 'RDK': <class 'rdkit.DataStructs.cDataStructs.ExplicitBitVect'>,
 'TopologicalTorsions': <class 'rdkit.DataStructs.cDataStructs.LongSpa\
...

supportedSimilarityMethods

Value:
['TopologicalTorsions',
 'Gobbi2D',
 'AtomPairs',
 'Pharm2D',
 'Morgan',
 'Avalon',
 'RDK']