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 <[email protected]> wrote:
>
> 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'. I'm curious if there's documentation on this specific
> error message anywhere. I've looked and haven't had luck finding any.
> Any information about this error message is much appreciated.
>
> Thanks,
>
> Larson
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