#6 AtomicFragmentBasedDescriptors

open
nobody
None
5
2013-03-03
2013-01-18
Egon Willighagen
No

Patrick Rydberg has developed new descriptors. It would be nice to have these as IDescriptor classes. The code can be found here:

https://github.com/patrikrydberg/AtomicFragmentBasedDescriptors

Discussion

  • Rajarshi Guha
    Rajarshi Guha
    2013-01-24

    A first version of the patch is at https://github.com/cdk/cdk/tree/ryddesc

    Needs docs
    Needs testing
    Should be refactored to improve performance

     
    • Patrik Rydberg
      Patrik Rydberg
      2013-03-05

      I could write some documentation on how they work. Is there a template somewhere I can start from?

       
      • The Docs Rajarshi is thinking about here, is JavaDoc...

        Patrik, here are some pointers about expectations: http://chem-bla-ics.blogspot.nl/2013/03/source-code-documentation-what-javadoc.html

         
        • Patrik Rydberg
          Patrik Rydberg
          2013-03-09

          should I fork the project to edit the javadoc? or is there some other more convenient way to do it?

           
          • Rajarshi Guha
            Rajarshi Guha
            2013-03-09

            Yes, a fork would be a good way to go. Once you're done just send a pull request