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#106 Smirks Not Matching All Rings In Polycyclic Aromatic Compound

ambit-3.0.3
closed-wont-fix
nobody
SMIRKS (2)
5
2016-11-28
2016-10-19
No

String smirks = "[H][c:1]1[c:7][c:10][c:9][#6,#7;a:8][c:2]1[H]>>[#8]-[c:1]1[c:7][c:10][c:9][#6,#7;a:8][c:2]1-[#8]";
String smi = "O=c1ccc2ccc3ccc(=O)c4ccc1c2c34";
String expectedSmiles = "C1=CC2=C3C(=CC=C4C(=O)C=CC1=C43)C(=O)C(=C2O)O"

I checked the parsed IAtomContainer in the substrate, all carbons are flagged as aromatic.

Related

Bugs: #8

Discussion

  • Martin Gütlein

    Martin Gütlein - 2016-11-16

    hmm, dont really know what I did there, the rings with the carbonyl group are not regarded as aromatic by cdk. therefore, this is no bug.

     
  • Nina Jeliazkova

    Nina Jeliazkova - 2016-11-28
    • status: open --> closed-wont-fix
     

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