Speaking of potential v2.4 projects. Alex Clark implemented an extension to MDL Molfile with charge separation, etc. (http://pubs.acs.org/doi/abs/10.1021/ci200488k)
http://sourceforge.net/projects/sketchel/files/SketchEl-1.56-src.tar.gz/download Sadly, I don’t see a source code repository for finding the appropriate patches. Begin forwarded message: > From: Alex Clark <aclark....@gmail.com> > Subject: Re: MDL Molfile Extensions in Open Babel? > > FYI, I just got around to upgrading SketchEl (v1.56) so that it > includes an implementation of the charge separation algorithm, and MDL > MOL extensions. The Java source code is posted, so if anyone in the > OpenBabel crew wants to look at it, they're welcome to do so. It's > pretty simple stuff... the charge separation code is just a couple of > hundred lines, including comments, and the MDL extensions are trivial. ------------------------------------------------------------------------------ Own the Future-Intel® Level Up Game Demo Contest 2013 Rise to greatness in Intel's independent game demo contest. Compete for recognition, cash, and the chance to get your game on Steam. $5K grand prize plus 10 genre and skill prizes. Submit your demo by 6/6/13. http://p.sf.net/sfu/intel_levelupd2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
