Hi Grégori,
It doesn't seem to be a problem with the cartridge itself:
chembl_16=# select mol_from_smiles('C12CC(C1)C2');
mol_from_smiles
-----------------
C1C2CC1C2
(1 row)
I can also use it from psycopg2 without problems.
Can you read other SMILES or is it just that one that's problematic?
-greg
On Fri, Mar 21, 2014 at 6:30 PM, Gerebtzoff, Gregori <
gregori.gerebtz...@roche.com> wrote:
> 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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