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

Module FingerprintUtils

Classes

Functions

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 = {'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'
>,
 '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
rseIntVect'>}

supportedSimilarityMethods

Value:

['TopologicalTorsions',
 'Gobbi2D',
 'AtomPairs',
 'Pharm2D',
 'Morgan',
 'RDK']