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   
 9 -def DefaultSigFactory(fdefFile=None, 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, skipFeats=('ZnBinder', 'LumpedHydrophobe'), 
19                                    minPointCount=minPointCount, maxPointCount=maxPointCount, 
20                                    trianglePruneBins=False) 
21    factory.SetBins(tuple(bins)) 
22    factory.Init() 
23    return factory 
24