Tip. When you install pip-deepfreeze, it also installs pip so you don't need to install pip separately in your virtual environment (for instance, you may use python3 -m venv --without-pip to create it ...

You can get the pdbid of each complex, SMILES of each ligand, and corresponding binding affinity value by running the following command. python canonical_smiles_generation.py (3) Then, you need to ...