Re: [Rdkit-discuss] Clustering

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

Re: [Rdkit-discuss] Clustering

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