#423 Test robustness of mol descriptors against disconnected

Needs_Review
closed
nobody
cdk-1.4.x (181)
5
2012-10-28
2011-09-25
No

A patch to test that descriptors do not throw an exception when given a disconnected structure.

When applied, run the MqsarmolecularTests to verify that you do not get any new failing unit tests either.

It seem that all descriptors are now robust against disconnected structure input. Note that the test does not check the calculated results, as some descriptors may still return a numerical value.

Discussion

  • Rajarshi Guha

    Rajarshi Guha - 2011-09-28

    Applied and pushed since the test works as defined.

    But would be good to add a test case with say one large molecule and a cation/anion

     
  • Egon Willighagen

    Please file that as a feature request, or even bug report, and assign to me.

     

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