Showing posts from November, 2021

Picking the Highest Scoring Molecule(s) From Each Cluster

 Here's a quick post based on a conversation with a friend who wanted to be able to cluster a set of docked molecules based on fingerprints and select the highest scoring molecule(s) from each cluster.  As usual, Pandas made this super easy.    The code for this example can be run on Colab  and is also available as a Gist .