rdkit.Chem.Pharm2D

Package rdkit :: Package Chem :: Package Pharm2D |
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# Source Code for Package rdkit.Chem.Pharm2D

     1  #
     2  # Copyright (C) 2002-2009 greg Landrum and Rational Discovery LLC
     3  #
     4  """ module with functionality for 2D pharmacophores
     5
     6  """
     7
     8 -def DefaultSigFactory(fdefFile=None,
     9                        minPointCount=2,maxPointCount=3,
    10                        bins=[(2,3),(3,4),(4,5),(5,6),(6,7),(7,8),(8,100)]):
    11      from rdkit.Chem.Pharm2D import SigFactory
    12      from rdkit.Chem import ChemicalFeatures
    13      if fdefFile is None:
    14          from rdkit import RDConfig
    15          import os.path
    16          fdefFile = os.path.join(RDConfig.RDDataDir,'BaseFeatures.fdef')
    17      featFactory = ChemicalFeatures.BuildFeatureFactory(fdefFile,)
    18      factory = SigFactory.SigFactory(featFactory,
    19                                      skipFeats=('ZnBinder','LumpedHydrophobe'),
    20                                      minPointCount=minPointCount,
    21                                      maxPointCount=maxPointCount,
    22                                      trianglePruneBins=False)
    23      factory.SetBins(tuple(bins))
    24      factory.Init()
    25      return factory
    26