Hi Jubilant,
If you cluster your compounds using the Buttina-Taylor method at a
threshold of 0.7 then the cluster seeds or centroids will be at least 0.7
apart which is the effect you are looking for. There is no need to specify
the number of clusters in advance.
Regards,
Dave
On Wed, 3 Jan 2018 at 19:54, Sundar <jubilantsun...@gmail.com> wrote:
> Hi RDKit users,
>
> Is it possible to pick a subset of (diverse) compounds that have less than
> a particular Tanimoto coefficient (for eg. 0.7) from a larger set using
> RDKit.
> The current version of the Diverse Picker picks a diverse set based on a
> "number of compounds" instead of Tanimoto score.
>
> Thanks
> Jubilant
>
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--
David Cosgrove
Freelance computational chemistry and chemoinformatics developer
http://cozchemix.co.uk
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