#92 Aromaticity detection if four-ring systems

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nobody
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2012-10-08
2006-10-17
Todd Martin
No

For CAS#187-78-0:
c1c(c23)ccc(c34)ccc4ccc2c1

This smiles fails- probably due to the fact that the
eCount for the 5 membered all carbon rings can not give
an eCount of 6. See attached pic

Discussion

  • Todd Martin
    Todd Martin
    2006-10-17

    structure of 187-78-0

     
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    SMILES parsing works fine; the hueckel aromaticity perception algorithm does not take into account four-ring systems; Moreover, it assumed a ring current, which cannot apply to all atoms in this molecule. It's outside the scope of current CDK algorithms.