Hi, I had a go at implementing this extension:
https://github.com/mcs07/openbabel/compare/mdlextension The only testing I've done is using some of the molfiles in the supplementary info for the paper. It seems to work alright but It's my first go at adding something to Open Babel so it might need further work. Matt On 27 Mar 2013, at 21:05, Geoffrey Hutchison <geo...@pitt.edu> wrote: > 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 ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
