I'm feeling good. All tests now pass. A few bugs fixed here and there in passing, and a lot of insight into parts of the code I've never previously touched.
Now I need to tidy things up a bit, rebase and send a pull request. Oh, and someone's going to have to review it. Good luck with that, Geoff :-) - Noel On 14 April 2017 at 11:22, Noel O'Boyle <baoille...@gmail.com> wrote: > 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
