TeachOpenCADD Workflow 5: Compound clustering

Clustering can be used to identify groups of similar compounds, in order to pick a set of diverse compounds from these clusters for e.g. non-redundant experimental testing. This workflow shows how to perform such a clustering based on a hierarchical clustering algorithm.

This is a companion discussion topic for the original entry at https://kni.me/w/4Xwa2wPmrLS85oEw