#517 Improved bondStereo conversion in CML

closed
nobody
None
5
2012-10-08
2012-05-28
John May
No

Small patch that fixes some trouble i was having with the CDK CML output/conversion.

It seems that the CML tools I've been using (in Jumbo) don't use the property CDK sets and instead use the bondStereo XML Content. It was alos the case with importing a structure in ChemAxon's MarvinSketch. The bond is still marked with the "dictRef" but the XML content is now set as well.

Discussion

  • Egon Willighagen

    John, I like to see a unit test added for this... I need to get sleep now, and will work on a unit test later... the patch itself looks fine to me. Check the CML2WriterTest... the unit test would just serialize a simple structure with a wedge bond, and check the resulting String for ">H</" or so...

     
  • John May

    John May - 2012-06-14

    Okay no problem. I have added a new patch file containing
    - added unit test
    - added to MlibiocmlTests test suite

     
  • Egon Willighagen

    OK, thanx!

    I looked at it, and it looks good, compiles, and I could not find any regressions in CML support. So, I applied it as bug fix to cdk-1.4.x (which is basically is).

     

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