I think the MaxMinPicker can do what you want.
A blog on using this can be found here:
https://rdkit.blogspot.co.uk/2017/11/revisting-maxminpicker.html
On 03/01/18 19:53, Sundar wrote:
Hi RDKit users,
Is it possible to pick a subset of (diverse) compounds that have less
than a particular
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
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.
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