Thanks, my colleague Katrina Lexa found that python 3.6.1 worked. Conda
version is 4.4.6
conda create --name test-rdkit --channel https://conda.anaconda.org/rdkit rdkit
python=3.6.1
Best,
JW
___
JW Feng, Ph.D.
Denali Therapeutics Inc.
151 Oyster Point Blvd, 2nd Floor, South
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
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