def testReionizeLong(self): if not doLong: raise unittest.SkipTest('long test') for data in self.readPCSdata(self.dataPCS_reionize100k): try: n = Standardizer() nm = n.reionize(data.mol) ns = Chem.MolToSmiles(nm) except Exception: raise AssertionError(f'Line {data.lineNo}: MolVS normalization failed for SMILES {data.smiles}') self.assertEqual(ns, data.expected)
def testReionizeLong(self): if not doLong: raise unittest.SkipTest('long test') for data in self.readPCSdata(self.dataPCS_reionize100k): try: n = Standardizer() nm = n.reionize(data.mol) ns = Chem.MolToSmiles(nm) except Exception: raise AssertionError( 'Line {0.lineNo}: MolVS normalization failed for SMILES {0.smiles}'.format(data)) self.assertEqual(ns, data.expected)
def testReionizeShort(self): for data in self.readPCSdata(self.dataPCS_reionize1k): n = Standardizer() nm = n.reionize(data.mol) ns = Chem.MolToSmiles(nm) self.assertEqual(ns, data.expected)