Re: [Rdkit-discuss] Diversity picker

[Tim Dudgeon]

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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Re: [Rdkit-discuss] Diversity picker

[David Cosgrove]

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  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
>
> --
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> ___
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
-- 
David Cosgrove
Freelance computational chemistry and chemoinformatics developer
http://cozchemix.co.uk
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[Rdkit-discuss] Diversity picker

[Sundar]

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
--
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot___
Rdkit-discuss mailing list
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