If you've looked at the matches and found specific ones that don't make sense, please post them, the exact query and molecule you used (including the atom numbering), and the code you are using to do the matching and I will take a look.
-greg On Tue, Dec 1, 2009 at 10:52 AM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > Yes, Greg, > > I believe that result 17 matches for this fragment does not make any sense > > 2009/12/1 Greg Landrum <greg.land...@gmail.com> >> >> Dear Evgueni, >> >> On Tue, Dec 1, 2009 at 10:21 AM, Evgueni Kolossov <ekolos...@gmail.com> >> wrote: >> > >> > I have enclosed 2 files - images for structure and fragment. When using >> > unsigned int SubstructMatch() I am getting value = 17!!! Looking like >> > function is not taking in account atom types and flag uniquify is not >> > working at all - or may be I am missing something? Can you please >> > comment on >> > this behaviour? >> >> I guess I don't really see anything particularly unusual. Have you >> tried looking at the values you get for the matches? Is there a >> particular result you see that doesn't make sense? >> >> -greg > > > > -- > Dr. Evgueni Kolossov (PhD) > ekolos...@gmail.com > Tel. +44(0)1628 627168 > Mob. +44(0)7812070446 > ------------------------------------------------------------------------------ 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
