Clustering Fragment Screening Hits With a Self-Organizing Map
Practical Cheminformatics
MARCH 28, 2022
Anyway, I used a method similar to the one described in this blog post , which exploits the AllChem.AssignBondOrdersFromTemplate method in the RDKit. Cluster the fragment structures Readers of this blog probably know about my fondness for Self-Organizing Maps (SOMs), which I wrote about here and here.
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