Re: Antwort: Re: [Cdk-devel] Fingerprints in Daylight and CDK

[Christoph S. <c.s...@un...>]

> I assume (and hope) that this means that the bits are stable so that on=
e=20
> can compute the same fingerprint reproducibly regardless of the=20
> operating system or release of the software. It will be very important=20
> to have stable fingerprints for CDK

Would consider the current implementation unstable? If yes, why.

I agree that the use of more than one bit per structural motive might be=20
advantageous. However, the current one-bit implementation works for me.

The current implementation of the CDK fingerprints does its job quite=20
nicely as a pre-step for the substructure search in our NMR database=20
(http://www.nmrshiftdb.org), where is also serves as a similarity=20
search. Admittedly, NMRShiftDB is not large.

Any idea on how bits 1, 2, 3, 4... are computed. Do you just take the=20
next numbers from the pseudo-random number generator? That would make no=20
sense, right?

Cheers,

Chris

--=20
Dr. Christoph Steinbeck (e-mail: c.s...@un...)
Groupleader Junior Research Group for Applied Bioinformatics
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=FClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..