#751 Extended Tetrahedral

Accepted
closed
nobody
None
master
1
2014-05-02
2014-03-18
John May
No

Generation and Encoding of extended tetrahedral stereochemistry in SMILES and InChI formats. Correct configuration is also indicated in depictions.

Support for perception from coordinates will be added later.

branch:/feature/extended-tetrahedral

I don't see the need for an IExtendedTetrahedral interfaces as the interfaces for the other stereo elements ones are a bit leaky. Actually I'm not a fan of interfaces for domain objects unless they really are different implementations :-). Anyways, we still implement IStereoElement with the methods needed.

Discussion

  • John May

    John May - 2014-03-21

    Okay - now included perception form 2D/3D coordinates. Support is now equivalent to tetrahedral and double-bond stereochemistry.

     
  • John May

    John May - 2014-03-21
    • fix for some stereocentres, did some tests on ChEBI by generating InChI's with input and then relabelling the up/down bonds (using NonplanarBonds). There was about 300 mistakes but with a 2 line fix is now only 14. The others are problems with perception and not depictions - need to look at those case by case.
     
  • John May

    John May - 2014-03-26
      • 2 more relatively critical fixes for the stereochemistry, added here as extended tetrahedral made some modifications which would complicate merging.

    Still more work to get perfect stereochemistry but we're getting there.

     
  • Egon Willighagen

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

    Looks interesting and clean, and compiles. Applied and pushed.

     

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No, thanks