#217 HueckelDetector fails to detect aromaticity for 2 compounds

closed
nobody
5
2012-10-08
2004-05-20
No

The HueckelAromaticityDetector fails to detect aromaticity for
two 2n+2 systems found with and reported for JChemPaint. JUnit
tests are added:

testSFBug956923
testSFBug956924

Discussion

  • Kai Hartmann

    Kai Hartmann - 2004-05-21

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    The tropylium-kation is not detected (956923).
    Solution: Check for an empty p-orbital of sp2-hybridised
    Atom in ring (AromaticityCalculator) and do not return in
    this case (continue and no update of ecount). In addition,
    the check for non-C-Atoms can be improved in the same way.

    Tropone is, on the other hand, not a Hueckel aromate (956924).
    1. It has seven pi-electrons in the ring.
    2. Compare to quinone.

    I will work on this bug next week.

     
  • Egon Willighagen

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    user_id=25678

    Both tests in CVS test correctly, so problems seem to be fixed.