Example of a diffusion model to rebuild ligand into cavities.
The demo run is based on PDB:1hgs and ligand MK1 or on PDB:4tcz (CRBN) and ligand EF2 (pomalidomide)
Create an environment through requirements.txt
Activate it and run the notebook or python fixed_diffusion_notebook.py
Reminder: change the smiles template for ligand wtihin the notebook and the script (known_ligand)
Have fun!