A bit off topic but it would be great if a new kekulizer had an option to preserve existing hydrogens. This is the only blocker to applying the respective valence models on reading for smiles and molfile. It also of course makes the problem a lot easier.
- Noel On 4 Apr 2016 4:10 p.m., "Geoffrey Hutchison" <geoff.hutchi...@gmail.com> wrote: > Hi, > > I have some students working on an efficient (parallel) implementation of > Kekule assignment through the perfect weighted match algorithm. > https://github.com/ghutchis/parallel-matching > > Consequently, I'm looking for some nasty aromatic / Kekule structures: > 1) Really large (e.g., graphene, nanotubes, fullerenes) - I have many of > these already > 2) Complicated (e.g., Open Babel had bugs, like with multiple aromatic > nitrogens) - I need more > 3) Both of the above > > I've gone through the bug trackers, but please send me as many as you can > concoct. (evil grin) > > -Geoff > > ------------------------------------------------------------------------------ > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel >
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