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  • Egon Willighagen

    I fully support this feature request.

     
  • John May

    John May - 2012-10-23

    Hello 2010... we now has an object model for double bonds - check out Egon's last commit

    The next step is to add this into SMILES and include the tetrahedral chirality code.

    As another side point I've recently written a library perceive E/Z from 2D/3D coordinates. Once testing is complete it should be possible to plug this in under the CDK to allow double bond perception and better (can do pseudosymetric labels) tetrahedral perception.

    Unfortunately the second request is a little more tricky

    2-D structure depiction should respect this information and render molecules accordingly.

    I don't know much about structure layout but I'd imagine this would involve some kind of locking of coordinates around tetrahedral atoms and double bonds. Suggestions are most welcome.

    J

     
    Last edit: John May 2012-10-23

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