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
