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#153 Aromaticity corrrupted for pyrrole

2.0.x
closed
Geoff Hutchison
Library Functions (223)
7
2012-10-23
2006-05-22
Craig
No

The following two SMILES represent the exact same
molecule. One has its aromaticity corrupted by
OpenBabel, while the other is interpreted correctly:

c1ccccc1n1cccc1c1ccccc1
c1cc(c2ccccc2)n(c2ccccc2)c1

Feeding these two SMILES into "babel -i smi -o smi" yields:

c1c(cccc1)n1c(ccc1)c1ccccc1
C1C[N](C(C1)=C1CCCCC1)=C1CCCCC1
2 molecules converted

I tested this with both the "stable" 2.0 release and
with the current development version (svn revision: 1380).

Discussion

  • Craig

    Craig - 2006-05-22

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    I tested this bug against openbabel-1.100.2, and it does NOT
    exhibit this problem.

     

  • Geoff Hutchison

    Geoff Hutchison - 2006-05-26

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    This should now be fixed in the current development trunk (1393) and will be
    brought back to the 2.0.x branch as well.

    I'm marking this closed pending further comment. If no one comments, this will
    automatically close in 14 days.

    Cheers,
    -Geoff

     

  • SourceForge Robot

    SourceForge Robot - 2006-06-10

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    This Tracker item was closed automatically by the system. It was
    previously set to a Pending status, and the original submitter
    did not respond within 14 days (the time period specified by
    the administrator of this Tracker).