Hi Jan,
On Sun, May 4, 2014 at 5:19 PM, Jan Domanski <[email protected]> wrote:
>
> Some time ago I remember finding a presentation that showed similarity
> between the original daylight and the daylight-like fingerprint calculated
> in rdkit. I think it was a scatter plot of some sort, where the two
> fingeprints were calculated for a set of molecules.
>
>
I've done that for the Pipeline Pilot ECFP/FCFP and RDKit Morgan
fingerprints, but I don't recall seeing one for the daylight fingerprint
(and don't have access to Daylight to test it).
> The question that I'm trying to answer is how are the daylight-like and
> daylight-original correlated? My feeling is that they're pretty similar but
> i can't find any research on this.
>
Given that the default RDKit fingerprint includes branched paths, which the
Daylight-original does not, I'd guess that there would be some differences.
If you limit the RDKit fingerprint to include non-branched-paths, I'd
expect things to be similar. But then who knows... :-)
-greg
>
> Tried searching the mailing list archives with no luck.
>
> Thanks,
>
> - Jan
>
>
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