#737 xLogP Descriptor Settings

Accepted
closed
nobody
None
master
1
2014-02-08
2014-02-03
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.

1 Attachments

Discussion

  • Egon Willighagen

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

     
  • Egon Willighagen

    Looks good. Applied and pushed.

     
  • Egon Willighagen

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

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