Re: [Cdk-devel] Fingerprinting

[Christoph S. <ste...@ic...>]

Brian Kelley wrote:
> There might be a small optimization you can make to the fingerprint 
> library;  because each path is seen twice, once forward and once 
> backward while traversing from the other direction, you can reduce the 
> number of bits set by only hashing the lexically smaller of a path and 
> the reverse of the path, that is
> 
> forward path
> path=C-C-C-Cl:C
> 
> reverse path
> reversePath=C:Cl-C-C-C
> 
> for each path:
>   reversePath = pathReverse(path)
>   if reversePath < path then path <- reversePath
>   set bit for path
> 
> This is not necessary but does reduce the number of bits set by 2 and 
> might increase information content of the fingerprint path.
> 


Good point. Another point that I wanted to ask you is whether you can 
comment on resonable fingerprint sizes and the option of folding?

Cheers,

Chris


-- 
Dr. Christoph Steinbeck (http://www.ice.mpg.de/departments/ChemInf)
MPI of Chemical Ecology, Winzerlaer Str. 10, Beutenberg Campus, 07745 
Jena, Germany
Tel: +49(0)3641 571263 - Fax: +49(0)3641 571202

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