te:
>
>> That doesn't look like a valid SMILES to me, I don't think a think a
>> smiles string can start with a parenthesis ( branch ).
>>
>>
>> Brian Kelley
>>
>> On Jan 18, 2017, at 6:18 PM, Larson Danes <lgda...@gmail.com> wro
Hi all,
I'm using the following query in postgresql (with the rdkit extension
installed):
"select casrn from mols where m @> CAST(? AS mol)"
This returns "ERROR: could not create molecule from SMILES '...' " on
occasion. One such SMILE that causes this error regularly is
'(C=C1)[N+]([O-])=O'.
e webserver use case?
Any help here is greatly appreciated.
Thanks all,
Larson Danes
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