def test4(self):
m = Chem.MolFromSmiles('OCCc1ccccc1')
fp1 = rdRG.GetErGFingerprint(m)
fp2 = rdRG.GetErGFingerprint(m, fuzzIncrement=0.1)
md = max(abs(fp1 - fp2))
self.assertAlmostEqual(0.2, md, 4)
def test3(self):
m = Chem.MolFromSmiles('OCCc1ccccc1')
fp1 = rdRG.GetErGFingerprint(m)
m = Chem.MolFromSmiles('OCCC1CC=CC=C1')
fp2 = rdRG.GetErGFingerprint(m)
md = max(abs(fp1 - fp2))
self.assertAlmostEqual(0.0, md, 4)
def test2(self):
m = Chem.MolFromSmiles('OCCc1ccccc1')
mrg = rdRG.GenerateMolExtendedReducedGraph(m)
mrg.UpdatePropertyCache(False)
self.assertEqual('*cCCO', Chem.MolToSmiles(mrg))
fp1 = rdRG.GenerateErGFingerprintForReducedGraph(mrg)
fp2 = rdRG.GetErGFingerprint(m)
md = max(abs(fp1 - fp2))
self.assertLess(md, 1e-4)
def erg_molstring(molecule, fptype):
"""
Method for make molstring for erg fingerprint
:param molecule: molecule object
:param fptype: type, radius and size of fingerprint
:type fptype: dict
:return: molstring for erg fingerprint
"""
return rdReducedGraphs.GetErGFingerprint(molecule)
