def testRDK151(self):
smi = "C[C@H](F)Cl"
m = Chem.MolFromSmiles(smi)
temp = pyAvalonTools.GetCanonSmiles(smi, True)
self.assertEqual(temp, smi)
temp = pyAvalonTools.GetCanonSmiles(m)
self.assertEqual(temp, smi)
def test2(self):
tgts = ['CC1=CC(=O)C=CC1=O', 'c2ccc1SC(=Nc1c2)SSC4=Nc3ccccc3S4',
'[O-][N+](=O)c1cc(Cl)c(O)c(c1)[N+]([O-])=O', 'N=C1NC=C(S1)[N+]([O-])=O',
'Nc3ccc2C(=O)c1ccccc1C(=O)c2c3', 'OC(=O)c1ccccc1C3=C2C=CC(=O)C(Br)=C2Oc4c3ccc(O)c4Br',
'CN(C)C2C(=O)c1ccccc1C(=O)C=2Cl', 'Cc3ccc2C(=O)c1ccccc1C(=O)c2c3[N+]([O-])=O',
r'C/C(=N\O)/C(/C)=N/O', 'c1ccc(cc1)P(c2ccccc2)c3ccccc3']
with open(os.path.join(RDConfig.RDDataDir, 'NCI', 'first_200.props.sdf'), 'r') as f:
d = f.read()
mbs = d.split('$$$$\n')[:10]
smis = [pyAvalonTools.GetCanonSmiles(mb, False) for mb in mbs]
self.assertTrue(smis == tgts)
smis = [pyAvalonTools.GetCanonSmiles(smi, True) for smi in smis]
self.assertTrue(smis == tgts)
def test1(self):
m1 = Chem.MolFromSmiles('c1cccnc1')
smi = pyAvalonTools.GetCanonSmiles(m1)
self.assertTrue(smi == 'c1ccncc1')
smi = pyAvalonTools.GetCanonSmiles('c1cccnc1', True)
self.assertTrue(smi == 'c1ccncc1')