rdkit.Chem.MolDb.FingerprintUtils

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 = ``{``'``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']