rdkit.Chem.ChemicalFeatures

Package rdkit :: Package Chem :: Module ChemicalFeatures |
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# Source Code for Module rdkit.Chem.ChemicalFeatures

     1  # $Id$
     2  #
     3  #  Copyright (C) 2006  greg Landrum and Rational Discovery LLC
     4  #
     5  #   @@ All Rights Reserved @@
     6  #  This file is part of the RDKit.
     7  #  The contents are covered by the terms of the BSD license
     8  #  which is included in the file license.txt, found at the root
     9  #  of the RDKit source tree.
    10  #
    11  from rdkit.Chem.rdMolChemicalFeatures import *
    12  from rdkit.Chem.rdChemicalFeatures import *
    13
    14 -def MCFF_GetFeaturesForMol(self,mol,includeOnly=""):
    15    res = []
    16    count = self.GetNumMolFeatures(mol,includeOnly=includeOnly)
    17    for i in range(count):
    18      res.append(self.GetMolFeature(mol,i,includeOnly=includeOnly))
    19    return tuple(res)
    20  MolChemicalFeatureFactory.GetFeaturesForMol = MCFF_GetFeaturesForMol
    21