This workflow takes as inputs: a list of PDB structure IDs, corresponding cocrystallized ligand and Matched Molecular Pair smiles. It downloads the biological units, runs the protein-ligand complex preparation and checking. The ligand structures are extracted, the MMP created and the FEP calculation input file generated.
This is a companion discussion topic for the original entry at https://kni.me/w/Dl_dTspIqtaVErGR