Hi Adrian, If I understand the question properly, think you can do what you'd like with recursive smarts, so the first case becomes: [a,$(A=A),$(A#A),S+0] (a:a isn't necessary because in the RDKit an aromatic atom always has an aromatic bond to another aromatic atom). The second example doesn't need recursive smarts and could be something like: [!H0;c,CX3,CX2] Though I'm not 100% sure what you're trying to accomplish with that one.
If you would like to do more sophisticated queries, I'd recommend looking into the feature definition capabilities described here: http://rdkit.svn.sourceforge.net/viewvc/*checkout*/rdkit/trunk/Docs/Programs/RDPharm3D/FDefFile.htm -greg On 10/15/07, Adrian Schreyer <[email protected]> wrote: > Is it somehow possible in RDKit to perform a boolean SMARTS query on > individual atoms? For example I would like to identify possible weak > hydrogen bond acceptors with a SMARTS query like this [a:a,A=A,A#A,S+0] or > weak donors with [c,CX3,CX2][H]. > > Adrian > > ------------------------------------------------------------------------- > This SF.net email is sponsored by: Splunk Inc. > Still grepping through log files to find problems? Stop. > Now Search log events and configuration files using AJAX and a browser. > Download your FREE copy of Splunk now >> http://get.splunk.com/ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
