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#737 xLogP Descriptor Settings

Accepted
closed
nobody
None
master
1
2014-02-08
2014-02-03
SBeisken
No

Aromaticity information is lost on descriptor execution unless the 'aromaticity parameter' is set to true. Already perceived -- pre-perceived -- aromaticity information should not be lost automatically if this parameter is set to false. Perception of unset parameters only via the helper method in the AtomContainerManipulator rectifies this issue.

Three test cases: 1) Benzene with pre-perceived aromaticity and no aromaticity perception in the descriptor. 2) Benzene with no pre-perceived aromaticity and no aromaticity perception in the descriptor. 3) Benzene with no pre-perceived aromaticity and perception in the descriptor.

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Discussion

  • Ticket moved from /p/cdk/bugs/1327/

     
  • Looks good. Applied and pushed.

     
    • status: open --> closed
    • Branch: --> master
    • Group: cdk-1.0.x --> Accepted