On Sun, Nov 28, 2010 at 8:45 AM, [email protected] <[email protected]> wrote: > On Sat, Nov 27, 2010 at 5:07 PM, Greg Landrum <[email protected]> wrote: >> I just checked in some changes that allow SMARTS to be used to do >> substructure queries with the Postgresql cartridge. > > Thanks, this will be very useful!
Yeah, it was a definite hole in the functionality. >> >> Because SMARTS-based queries can be substantially slower than SMILES, >> and much of the time SMILES is sufficient, by default queries will >> still be done with SMILES. To get a SMARTS-based query, you have to >> ask for it by creating a query molecule. >> >> So, for example, this is a SMILES query: > > <snip examples> > > I wanted to add this section to the wiki page about querying the > database, but failed to find a "edit" button. I guess editing is > restricted? It is. I think it used to be that people were either members of a project (and had mostly full permissions) or weren't. Now it seems one can add finer-grained permissions. I just added EditWiki permission for you, so you should be able to make changes now. If you'd like to host the rpms on the google code page, let me know and I can add that permission too. for what it's worth: this morning I had already added something about SMARTS searching: http://code.google.com/p/rdkit/wiki/ExampleStructureQueries feel free to expand on this as you like. -greg ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
