Right. There, an interative approach would be needed, like 1. Do naive morgan algorithm and see if you can find a stereo center. 2. Label stereo centers 3. Use modified morgan algorithm that propagates the stereo labels
That should help, shouldn't it? Cheers, Chris Noel O'Boyle wrote: > The edge case is where the 4-bonded carbon has two substituents that are > identical except for stereocenters or cis/trans bonds. > > - Noel > > 2009/4/7 Egon Willighagen <egon.willigha...@gmail.com > <mailto:egon.willigha...@gmail.com>> > > On Tue, Apr 7, 2009 at 12:46 PM, Christoph Steinbeck > <steinb...@ebi.ac.uk <mailto:steinb...@ebi.ac.uk>> wrote: > > Naively, I would also say that if a 4-bonded carbon has substituents > > with 4 different Morgan numbers, it could be considered a stereo > center. > > Mmmm... aren't Morgan number supposed to make ties in such cases? > > But, agreed... it should not be too difficult to make a brute force > approach... > > Egon > > -- > Post-doc @ Uppsala University > http://chem-bla-ics.blogspot.com/ > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by: > High Quality Requirements in a Collaborative Environment. > Download a free trial of Rational Requirements Composer Now! > http://p.sf.net/sfu/www-ibm-com > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net <mailto:Cdk-user@lists.sourceforge.net> > https://lists.sourceforge.net/lists/listinfo/cdk-user > > -- Dr. Christoph Steinbeck Head of Chemoinformatics and Metabolism European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2640 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. ------------------------------------------------------------------------------ This SF.net email is sponsored by: High Quality Requirements in a Collaborative Environment. Download a free trial of Rational Requirements Composer Now! http://p.sf.net/sfu/www-ibm-com _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
