[Cdk-devel] [ cdk-Patches-3300075 ] Hybridization-based fingerprinter

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Patches item #3300075, was opened at 2011-05-10 14:08
Message generated for change (Comment added) made by rajarshi
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Category: cdk-1.4.x
>Group: Accepted
>Status: Closed
Resolution: None
Priority: 9
Private: No
Submitted By: Egon Willighagen (egonw)
Assigned to: Nobody/Anonymous (nobody)
Summary: Hybridization-based fingerprinter

Initial Comment:
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.

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>Comment By: Rajarshi Guha (rajarshi)
Date: 2011-05-11 13:27

Message:
applied and pushed

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Comment By: Egon Willighagen (egonw)
Date: 2011-05-11 03:27

Message:
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.

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Comment By: Rajarshi Guha (rajarshi)
Date: 2011-05-10 22:53

Message:
The Javadocs show

BitSet fingerprint = HybridOnlyFingerprinter.getFingerprint(molecule);

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

Otherwise looks good

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