The Chemistry Development Kit / Forks / #6 AtomicFragmentBasedDescriptors

#6 AtomicFragmentBasedDescriptors

Status: open

Owner: nobody

Labels: None

Priority: 5

Updated: 2013-03-03

Created: 2013-01-18

Creator: Egon Willighagen

Private: 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 - 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

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- Patrik Rydberg - 2013-03-05
  
  I could write some documentation on how they work. Is there a template somewhere I can start from?
  
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  - Egon Willighagen - 2013-03-05
    
    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
    
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    - 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?
      
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      - Rajarshi Guha - 2013-03-09
        
        Yes, a fork would be a good way to go. Once you're done just send a pull request
        
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Egon Willighagen - 2013-03-03

Test data can be found at:

http://figshare.com/articles/Atomic_fragment_based_descriptor_test_data/157265

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