On Thu, Jul 8, 2010 at 5:58 PM, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: > 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 Yes, the function is obsolete and has been replaced by the new 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
The documentation page also contains an example how to check if an atom is a tetrahedral stereocenter using the OBStereoFacade class. You should not use the low level function directly unless you have a good reason for it (e.g. when working on stereo center perception, writing a format requires some functions like StereoFromXD). The stereocenters are identified iteratively, together with the symmetry classes and calling FindStereogenicUnits once does not guarantee that all stereo centers will be found. >> 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
