Ok please ignore me.
select smiles from molecule where not is_valid_smiles(smiles::cstring);
From: http://code.google.com/p/rdkit/wiki/DatabaseCreation2
-
Jean-Paul Ebejer
Early Stage Researcher
On 15 February 2012 14:25, JP <[email protected]> wrote:
> Using postgres rdkit 0.40.0 with all tests passing, and Postgres 9.1 on
> Ubuntu.
>
> Any ideas why this works:
>
> select is_valid_smiles('CCCC');
>
> While this does not:
>
> select smiles, is_valid_smiles(smiles) from molecule;
> ERROR: function is_valid_smiles(character varying) does not exist
> LINE 1: select smiles, is_valid_smiles(smiles) from molecule;
> ^
> HINT: No function matches the given name and argument types. You might
> need to add explicit type casts.
>
> \d+ molecule
> Table "public.molecule"
> Column | Type | Modifiers | Storage | Description
> ------------+-------------------------+-----------+----------+-------------
> inhibox_id | character(6) | not null | extended |
> smiles | character varying(1000) | not null | extended |
> mol | mol | | extended |
>
>
> Does the function not accept a varchar?
>
>
> -
>
> Jean-Paul Ebejer
> Early Stage Researcher
>
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