#25 CDK should use the BO data lists

None
closed
None
5
2016-08-10
2005-09-13
No

Instead of using CDK based configuration data, it should
reuse the blue obelisk data repository. It requires some
looking into to wether or not they provide all data we need.

Discussion

  • Egon Willighagen

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    One possible problem might be the license. I think most BO
    data currently has the GPL license, while CDK is LGPL...
    this needs to be resolved first. Note that some copyright is
    bye OpenEye!

     
  • Egon Willighagen

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    OK, the licence for BODR has been set MIT, so CDK can start
    use this data.

     
  • Rajarshi Guha

    Rajarshi Guha - 2006-10-04

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    Fixed the errors. This leaves the element data
    (chemicalElements.xml) to be updated. Whats the view on
    that? The BO data misses some fields that are present in the
    current CDK data

     
  • Egon Willighagen

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    If we have element data not in BO yet, then we need to
    contribute those bits. Which info is that? Is it atom type info?

     
  • Rajarshi Guha

    Rajarshi Guha - 2006-10-05

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    The only attribute in the chemicalElements.xml file of the
    CDK that is not in elements.xml of the BODR is the phase.

    Also the BODR its own atom type files - I'm not entirely
    sure about replacing the CDK aomt typing files - AFAIK, the
    CDK is using the Jmol atom types, the BODR has OpenBabel
    atom types (which also is based on SMARTS patterns)

     
  • Egon Willighagen

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

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