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