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 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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