Dear Riccardo, On Tue, Feb 1, 2011 at 11:13 PM, Riccardo Vianello <[email protected]> wrote: > Hi Greg, > > On Mon, Dec 13, 2010 at 5:15 PM, Greg Landrum <[email protected]> wrote: >> On Mon, Dec 13, 2010 at 3:33 PM, [email protected] <[email protected]> wrote: >>> On Sat, Dec 11, 2010 at 5:23 PM, Greg Landrum <[email protected]> >>> wrote: >>> >>>> I used the operator == instead of =. It >>>> might even be worth considering using @=, since substructure and >>>> superstructure searches are @> and <@, respectively. > > just a quick question about the syntax to be used. The release notes > clearly report @= was finally adopted, but what about the cast to mol > type? It appears in the earlier examples in this thread, but in a > couple of tests today it was accidentally omitted and the query was > successfully processed. Is it now possible to pass a plain SMILES > string as with the other structure operator?
It is possible to pass a plain string: postgres is smart enough to automatically convert the string to a molecule: chembl=# select 'c1ccccc1'@='c1ccccn1'; ?column? ---------- f (1 row) chembl=# select 'c1ccccc1'@='c1ccccc1'; ?column? ---------- t (1 row) I still think it's useful to be explicit and include the conversion in queries though, so I find this style to be better: chembl=# select 'c1ccccc1'::mol@='c1ccccc1'::mol; ?column? ---------- t (1 row) Best Regards, -greg ------------------------------------------------------------------------------ Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)! Finally, a world-class log management solution at an even better price-free! Download using promo code Free_Logger_4_Dev2Dev. Offer expires February 28th, so secure your free ArcSight Logger TODAY! http://p.sf.net/sfu/arcsight-sfd2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
