On Thu, Jul 8, 2010 at 5:46 PM, Hans De Winter <hans.dewin...@silicos.com> wrote: > Dear, > > It seems that the OBMol::FindChiralCenters() has been commented out in > the latest development code. Is there a reason for this or do I just > miss something?
Yes, the function is obsolete and has been replaced by the new FindStereogenicUnits function (include/openbabel/stereo.h, src/stereo/perception.cpp). This page: http://openbabel.org/dev-api/group__stereo.shtml contains the documentation about the new stereochemistry classes. The FindStereogenicUnits function doesn't seem to be docummented but the source contains many comments. The code is based on a paper available here: http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.83.126&rep=rep1&type=pdf > Thx, > Hans > > > > ------------------------------------------------------------------------------ > 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 > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ 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 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
