Hi Jan,
Great idea. I'd be happy to add it, but I can also "talk" you through it if
you want to gain the experience.
One important question: if structures don't have conformers (if they are
loaded from SMILES, for example), should ctabs with all zero coordinates be
generated or should depictions be generated?
-greg
On Fri, Feb 21, 2014 at 2:23 PM, Jan Holst Jensen <[email protected]>wrote:
> Hi Greg,
>
> Are there any plans for a mol_*to*_ctab() function in the PG cartridge ?
> Would make SD file export from the database a bit easier.
>
> If there are no immediate plans, I can take a stab at adding it myself.
>
> * Looks like rdkit_io.c is the place to add it ?
> * Should I manually define the new SQL function in rdkit.sql.in, or is
> there some higher-level place I should add it instead ?
>
> Cheers
> -- Jan
>
>
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