pharm2d quick codeblock

import rdkit
from rdkit import Chem
from rdkit.Chem import ChemicalFeatures
from rdkit.Chem.Pharm2D.SigFactory import SigFactory
from rdkit.Chem.Pharm2D import Generate
from rdkit import RDConfig
import os
featFactory = ChemicalFeatures.BuildFeatureFactory(os.path.join(RDConfig.RDDataDir,'BaseFeatures.fdef'))
sigFactory = SigFactory(featFactory,minPointCount=2,maxPointCount=3,trianglePruneBins=False)
sigFactory.SetBins([(0,2),(2,5),(5,8)])
sigFactory.Init()
print("length of the fp is",sigFactory.GetSigSize())
print("the features are",featFactory.GetFeatureFamilies())

mol = Chem.MolFromSmiles("[NH3+]CCc1ccccc1C(=O)[O-]")
fp = Generate.Gen2DFingerprint(mol,sigFactory)
print("# of on bits (= hit 2point and 3point pharmacophores) is",sum(fp))
print("hit pharmacophores are:",[SigFactory.GetBitDescription(sigFactory,i) for i,bit in enumerate(fp) if bit==1])