#626 Cumulative double bond configurations (cdk-hash)

Accepted
closed
nobody
master
1
2013-05-01
2013-04-26
John May
No

Adds support to the hash code for encoding 2D and 3D cumulative double bond systems (e.g. allene and cumulene).

Discussion

  • Egon Willighagen

    • Please add the copyright/license header for GeometricCumulativeDoubleBondFactory.java
    • can the stereo detection of these systems be extraced into a stand-alone algorithm? We don't have one yet, AFAIK
    • please add the new test class to MhashTests

    For the rest is look OK.

     
    • John May

      John May - 2013-04-29

      Doh, don't know how I forgot the license and module test inclusion.

      In theory they can be extracted, it actually just reuses the tetrahedral encoder for M/P (even number of double bonds) and the double bond encoder encoder for E/Z (for odd number). At some point I need to extract out how the parity is calculated into the cip module. It's a lot simpler and more robust but I think that's quite a big refractor/rewrite as it should also be used in SMILES and MDL. Would also probably require a few changes to the IStereoElements. I'll try and draft out what the API could be next month.

      J

       
  • Egon Willighagen

    • Group: Needs_Review --> Needs_Revision
     
  • John May

    John May - 2013-04-30
    • Group: Needs_Revision --> Needs_Review
     
  • Egon Willighagen

    Thanx for the updates. Applied and pushed.

     
  • Egon Willighagen

    • status: open --> closed
    • Group: Needs_Review --> Accepted
     

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