Hi, The OBChiralData isn't used anymore. Also the functions OBAtom::IsClockwise, and OBAtom::IsAntiClockwise are obsolate. Instead, you should serialize the OBCisTransStereo and OBTetrahedralStereo data objects. See http://openbabel.org/api/2.3/group__stereo.shtml for the new stereochemistry implementation
Tim On Thu, Dec 8, 2011 at 10:10 AM, Ernst-Georg Schmid <ernst-georg.sch...@bayer.com> wrote: > Hello, > > some time ago I've developed code to un-/serialize OBMol objects to binary, > which is used in pgchem and mychem. The speed increase of using this vs. > SMILES input are substantial (about 5x) and for molecules without > stereochemistry it is working as expected. > > But with stereochemistry there are differences when matching molecules, > compared to SMILES input: > http://theplateisbad.blogspot.com/2011/12/first-light.html > > So, my code is obviously missing something. It would be great if somebody > could tell me, which information is missing from my code that has to be > included in the serialization regarding stereochemistry? > > Best regards, > > Ernst-Georg > > ------------------------------------------------------------------------------ > Cloud Services Checklist: Pricing and Packaging Optimization > This white paper is intended to serve as a reference, checklist and point of > discussion for anyone considering optimizing the pricing and packaging model > of a cloud services business. Read Now! > http://www.accelacomm.com/jaw/sfnl/114/51491232/ > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
