def testMetalLong(self):
if not doLong:
raise unittest.SkipTest('long test')
for data in self.readPCSdata(self.dataPCS_metal100k):
try:
n = Standardizer()
nm = n.disconnect_metals(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 testMetalLong(self):
if not doLong:
raise unittest.SkipTest('long test')
for data in self.readPCSdata(self.dataPCS_metal100k):
try:
n = Standardizer()
nm = n.disconnect_metals(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 testMetalShort(self):
for data in self.readPCSdata(self.dataPCS_metal1k):
n = Standardizer()
nm = n.disconnect_metals(data.mol)
ns = Chem.MolToSmiles(nm)
self.assertEqual(ns, data.expected)
def testMetalShort(self):
for data in self.readPCSdata(self.dataPCS_metal1k):
n = Standardizer()
nm = n.disconnect_metals(data.mol)
ns = Chem.MolToSmiles(nm)
self.assertEqual(ns, data.expected)
