On Tue, Dec 1, 2009 at 12:01 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > I believe none of them if take in account cyclic and non-cyclic atoms
That's definitely the case. If you want to include that information in your query, you have to explicitly do so. In order to do this, you are going to have to either express your queries as SMARTS or CTABs (instead of SMILES) or edit the atoms by hand to replace each Atom with a QueryAtom and expand that QueryAtom's query to include ring membership (or lack thereof). -greg > > 2009/12/1 Greg Landrum <greg.land...@gmail.com> >> >> Evgueni, >> >> Please provide specific maps that don't make sense. >> >> -greg >> >> >> On Tue, Dec 1, 2009 at 11:50 AM, Evgueni Kolossov <ekolos...@gmail.com> >> wrote: >> > Fragment: *CCCC >> > Structure: S=C(CC1CCCCC1)N1CCC(c2nc[nH]c2)CC1 >> > ------------------------------------------------------------------------------ Join us December 9, 2009 for the Red Hat Virtual Experience, a free event focused on virtualization and cloud computing. Attend in-depth sessions from your desk. Your couch. Anywhere. http://p.sf.net/sfu/redhat-sfdev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
