#511 Patch for @cdk.bug 3515122 in ModelBuilder3D

Needs_Review
closed
cdk-1.4.x (181)
5
2012-10-28
2012-05-03
No

This is a patch for the bad amide N atom type handling in ForceFieldConfigurator. See the relevant test for this patch in ForceFieldConfiguratorTest class.
With this patch the configurator assigns the correct atom type to amide N and therefore good bond length is assigned to the corresponding bond.

Discussion

  • Daniel Szisz

    Daniel Szisz - 2012-05-03

    Egon, I posted a bad patch here but I pushed the right recovery patch to my repo. To apply the the correction for
    @cdk.bug 3515122, please pull my MMFF94BasedAtomTypePattern.java file. That contains the patch with the bugfix comment.
    Also please don't forget about my corrected and updated version of MMFF94BasedParamaterSetReaderTest file too.

     
  • Egon Willighagen

    Looks good to me. Pushed into cdk-1.4.x.

     

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