[Cdk-devel] [ cdk-Patches-3413831 ] Test robustness of mol descriptors against disconnected

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Patches item #3413831, was opened at 2011-09-25 15:34
Message generated for change (Comment added) made by rajarshi
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Category: cdk-1.4.x
>Group: Accepted
>Status: Closed
>Resolution: Accepted
Priority: 5
Private: No
Submitted By: Egon Willighagen (egonw)
Assigned to: Nobody/Anonymous (nobody)
Summary: Test robustness of mol descriptors against disconnected

Initial Comment:
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.

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>Comment By: Rajarshi Guha (rajarshi)
Date: 2011-09-28 14:42

Message:
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

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