Hi Noel,
thanks for noting this.
Not sure why this happened and who did it but that should be easy to
find out.
In principle, I think that Fingerprints can easily change from release
to release (improvements, fixes), but of course that needs to be
clearly stated in the release notes and/or announced on the mailing
lists, so that everyone can regenerate the relevant fingerprints.
Cheers,
Chris
On 10 Jul 2009, at 10:37, Noel O'Boyle wrote:
> Hello all,
>
> Not sure if this is a bug, but it may be. Between cdk svn in March and
> cdk-1.2.3, some change occured in cdk.fingerprint.Fingerprinter() (I
> don't change any of the default settings) that leads to some peculiar
> results in my single cinfony testcase (for fingerprints).
>
> With cdk-svn-20090310.jar, I had
>>>> cdk.readstring("smi", "CCCC").calcfp().bits
> [148, 542, 637, 742]
>>>> cdk.readstring("smi", "CCCN").calcfp().bits
> [17, 542, 637, 741, 742, 912, 953]
>
> Note that CCCC is not a substructure of CCCN.
>
> With cdk-1.2.3.jar, I have:
>>>> cdk.readstring("smi", "CCCC").calcfp().bits
> [130, 527, 619, 748]
>>>> cdk.readstring("smi", "CCCN").calcfp().bits
> [130, 527, 619, 748, 918, 934, 1023]
>
> According to this, CCCC is a substructure of CCCN (it could be a
> coincidence of course, but like I said, this is my only test case so I
> am suspicious).
>
> - Noel
>
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--
Dr. Christoph Steinbeck
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European Bioinformatics Institute (EBI)
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