On Sep 25, 2018, at 17:13, Peter S. Shenkin <shen...@gmail.com> wrote:
> FWIW, in work on conformational clustering, I used the “most representative”
> molecule; that is, the real molecule closest to the mathematical centroid.
> This would probably be the best way of displaying a single molecule that
> typifies what is in the cluster.
In some sense I'm rephrasing Chris Earnshaw's earlier question - how does one
do that with Taylor-Butina clustering? And does it make sense?
The algorithm starts by picking a centroid based on the fingerprints with the
highest number of neighbors, so none of the other cluster members should have
more neighbors within that cutoff.
I am far from an expert on this topic, but with any alternative I can think of
makes me think I should have started with something other than Taylor-Butina.
Andrew
da...@dalkescientific.com
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