Dear Giovanni,
Many thanks for the feedback which is very insightful. I had skipped Greg
Landrum’s post on sphere exclusion clustering, I will certainly give it a
try.
Regards,
Tristan
On Mon, 2 May 2022 at 09:45, Giovanni Tricarico
wrote:
> Hello Tristan,
>
> I imagine you have seen Greg Land
Hello Tristan,
I imagine you have seen Greg Landrum's post on sphere exclusion clustering:
https://greglandrum.github.io/rdkit-blog/similarity/tutorial/2020/11/18/sphere-exclusion-clustering.html
The initial MaxMin selection is very fast, especially Roger Sayle's
implementation, and not memory-hu
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