I've never used obchiral, but we don't have any code for CIP (R/S) detection. Orientation is stored relative to atoms in the structure, not some IUPAC rules. RDKit has R/S code I believe.
- Noel On 4 May 2011 20:03, Syed Asad Rahman <a...@ebi.ac.uk> wrote: > Hi Noel, I have a quick question for you regarding open babel as I thought > you might be the right person to contact. > > How can I extract chirality information using obchiral (R/C or CIP based). > > I tried it but was only 50% successful as it gave me information about > chirality but not the orientation (R/S CIP) :-) > > Here is a screenshot attached. > > Many thanks, > > Asad > > > > > > > > > ************************************************ > Syed Asad Rahman PhD, PG, B.Engg > Research Scientist > > Homepage: www.ebi.ac.uk /~asad > LinkedIn: http://www.linkedin.com/in/asadrahman > Blog: http://chembioinfo.wordpress.com/ > PubList: http://www.citeulike.org/user/sar/publications > > > ************************************************* > > > ------------------------------------------------------------------------------ WhatsUp Gold - Download Free Network Management Software The most intuitive, comprehensive, and cost-effective network management toolset available today. Delivers lowest initial acquisition cost and overall TCO of any competing solution. http://p.sf.net/sfu/whatsupgold-sd _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
