#340 Hybridization-based fingerprinter

Needs_Review
closed
nobody
cdk-1.4.x (181)
9
2012-10-28
2011-05-10
No

I forgot to submit this patch. It is rebased for cdk-1.4.x. Some context can be found in these blog posts by me and Rajarshi:

http://chem-bla-ics.blogspot.com/2010/07/new-cdk-default-fingerprinter.html
http://blog.rguha.net/?p=718

It's faster and shows good properties. I was hoping it can replace the fingerprinter used in the 3D builder.

Discussion

  • Rajarshi Guha

    Rajarshi Guha - 2011-05-11

    The Javadocs show

    BitSet fingerprint = HybridOnlyFingerprinter.getFingerprint(molecule);

    First, the class name is wrong. And geFingerprint is not static.

    Otherwise looks good

     
  • Egon Willighagen

    Ah, good catch! The JavaDoc was copied from the Fingerprinter, on which the code was based. And the issue also was in the JavaDoc of the original.

    So, attached are an updated patch with the new FP + a fix of the JavaDoc of Fingerprinter.

     
  • Rajarshi Guha

    Rajarshi Guha - 2011-05-11

    applied and pushed

     

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