#328 Double bond saturation problem.

cdk-1.0.x
closed
nobody
None
5
2015-01-01
2005-11-22
No

[H]c2c([H])c(c1c(nc(n1([H]))C(F)(F)F)c2Cl)Cl (generated
by CDK out of a multi sdf file)
Clc1ccc(Cl)c2[nH]c([nH0]c21)C(F)(F)F (generated with MOE)

Both smiles represent same structure and in both smiles
the aromatic benzol ring is converted to a cyclohexen
ring.
This smile works:
FC(F)(F)c1nc2c(n1)c(ccc2Cl)Cl (generated by drawing and
converting on the cdk.org site).

All is verified with the cdk.org site.

Discussion

  • Stefan Kuhn

    Stefan Kuhn - 2006-03-28

    Logged In: YES
    user_id=452972

    This is a again a saturation problem (these f...ing
    pyrolle-stylish structures)

     
  • Egon Willighagen

    Logged In: YES
    user_id=25678
    Originator: NO

    Aromaticity detection works for me. SMILES seems to be parsed fine.

     
  • Stefan Kuhn

    Stefan Kuhn - 2008-09-08

    Sounds like this can be closed?

     
  • John May

    John May - 2015-01-01
    • status: open --> closed
    • Group: --> cdk-1.0.x
     

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