On Wed, Jan 22, 2020 at 5:42 PM Peter S. Shenkin <shen...@gmail.com> wrote:
> > I still believe that Acepentalene should not be recognized by RDKit as > aromatic, because there is no ring that contains 4n+2 electrons. The fact > that counting bonds not in the outer ring gives 10 electrons should not > make the outer ring aromatic. Moreover, RDKit seems to perceive aromaticity > correctly (using this criterion) in several similar systems which have 4n+2 > electrons in the outer ring but in which counting additional electrons in > bonds not in the ring would, following Greg's interpretation, make them > non-aromatic. > Agreed. This system should not be aromatic since there is no ring with 4n+2 electrons. That's exactly what the RDKit is getting wrong. I need to look into the code to confirm, but I believe that there's an error in the logic that constructs the envelope rings -greg
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