If you're interested in what I hope will be the future of OB, you can try out my work on changing the handling of implicit hydrogens and implementing a new kekulization algorithm: https://github.com/baoilleach/openbabel/tree/workingimph
This is partly to let people know that there's work in progress and partly to get some early feedback or field questions. Essentially, the main difference is that atoms record how many implicit hydrogens are attached. Previously, OB performed heroic efforts to work this out based on other information but at the expense of speed and the occassional mistake. It's by no means finished (several test failures), but it's all there in broad strokes. It should be quite a bit faster than the current release. I've added an option when reading SMILES to keep the aromaticity present in the SMILES (a performance improvement when reading aromatic SMILES written by OB, e.g. in a database context), and the option to write kekule SMILES. Regards, - Noel ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
