Yes, I would think so. There are other types of stereo chemistry, but I would also think this should be fairly easy. But perhaps there are hidden problems... Stefan
On Tuesday 07 April 2009 11:46:35 you 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. > > Cheers, > > Chris > > Egon Willighagen wrote: > > On Tue, Apr 7, 2009 at 11:50 AM, Stefan Kuhn <[email protected]> wrote: > >> If you mean potential stereocentres in a molecule without stereo > >> specification (ie. without wedges): No, this is an open issue. > > > > Stefan, did you have a look at the patch by Todd Martin on symmetry? > > Would that do the job? > > > > Mmm... cannot find it in the Patch tracker... > > > > Egon -- Stefan Kuhn B. Sc. M. A. Software Engineer in the Chemoinformatics and Metabolism Team European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2657 Fax +44 (0)1223 494 468 ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
