I'll try later (likely tomorrow) to explain what I meant a bit better. Or maybe I'll just implement it (since it seems like it could be fairly easy).
On Tue, Oct 23, 2018 at 6:13 PM Chris Earnshaw <cgearns...@gmail.com> wrote: > > Following this analysis means you don't need to consider the resonance > form: > A carbonyl or imine (open chain or in a partially saturated ring) group's > carbon atom provides (effectively) 0 pi electrons > 'Ordinary' aromatic carbons provide 1 pi-electron > Pyridine-type nitrogens (2-connections) or pyridinium (3-connections) > provide 1 pi-electron > Pyrrole-type nitrogens (3-connections) provide 2 pi-electrons. > > So for example 3, that's > [image: image.png] > 10 pi-electrons in total, so the *system* is aromatic even though the > electron counts look odd on a per-ring basis (not unlike azulene). > On this specific instance: This is exactly what the RDKit currently does. However, in this scheme the left ring, which has 7 pi electrons, is not aromatic even though both the right ring and the envelope are. -greg
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