On Mon, Jul 12, 2010 at 6:14 PM, Geoffrey Hutchison <[email protected]> wrote: > > On Jul 8, 2010, at 12:24 PM, Tim Vandermeersch wrote: > >>>> 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 Yes, the function is obsolete and has been replaced by the new 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). > > I'm not so thrilled about this -- what you're saying is that the current > development version is not backwards-compatible API. Can't we simply have the > old FindChiralCenters code call FindStereogenicUnits and mark tetrahedral > chiral atoms? > > In fact, wouldn't just something like this work? > > OBMol::FindChiralCenters() > { > this->IsChiral(); // throw away result > }
Yes, I'll fix this... > Cheers, > -Geoff ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
