Dear Cedric, On Fri, Jul 16, 2010 at 11:12 AM, Cedric MORETTI <cedric.more...@firmenich.com> wrote: > > I have a small problem with cycles. > > I used this macro: > > http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg01053.html > > > > to determine, whether or not the presence of a cycle (thank you greg) and > the smile of this cycle. > > Then I used the output SDF file to determine the presence or absence of > heteroring (if in the ring there are a nitrogen for exemple) and I have in > some cases a type "None" when the same smile that is provided by RDKIT > macro. > > I thought the error came because of point of a dicycle but not at all. > > > > Also you have an idea for determining the bicyclic and tricyclic? > > I thought after the "1", "2", "3" smi and divide by 2 but does not work at > all: (
I don't think I understand the question. If you want to search for heteroatoms in rings, the easiest way is to find substructure matches for the SMARTS "[!#6;r]". That will give you all non-carbon atoms that are in rings. -greg ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
