README

This repository contains scripts and intermediate data used in making "Chemical Space Exploration with Active Learning and Alchemical Free Energies", doi: 10.1021/acs.jctc.2c00752

Due to the proprietary nature of the retrospective dataset, we are unable to release the identities and the binding affinities of the ligands involved in that dataset at this time.
Therefore, parts of the code that require those will not function correctly.