On Wed, Feb 2, 2011 at 6:16 AM, Greg Landrum <[email protected]> wrote: > 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)
I see, now it's clearer. Thank you very much, Best Regards, Riccardo ------------------------------------------------------------------------------ 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
