Many thanks Greg - that's the slides that I've been looking for! ;-)
- Jan
On 4 May 2014 17:04, Greg Landrum <[email protected]> wrote:
> 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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