Hi guys,
I've been having problem reading this particular smiles string with the
PostgreSQL cartridge: C12CC(C1)C2
I don't know if I'm running the latest version of the cartridge though...
Thanks for your help!
Grégori
>>> cursor.execute("select rdkit_version()")
>>> cursor.fetchone()
['0.70.0']
>>> cursor.execute("select mol_from_smiles('C12CC(C1)C2')")
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/apps64/python/lib/python2.7/site-packages/psycopg2/extras.py",
line 122, in execute
return _cursor.execute(self, query, vars)
>>> import rdkit
>>> from rdkit import Chem, rdBase
>>> rdBase.rdkitVersion
'2013.09.2'
>>> mol = Chem.MolFromSmiles('C12CC(C1)C2')
<rdkit.Chem.rdchem.Mol object at 0x1ebd7a60>
>>> Chem.MolToSmiles(mol)
'C1C2CC1C2'
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