This code is inherent from LigandMPNN.

### Running the code

For vanilla LigandMPNN:

```Bash
#setup your conda/or other environment
#conda create -n ligandmpnn_env python=3.11
#pip3 install -r requirements.txt

python run.py \
        --model_type "ligand_mpnn" \
        --pdb_path "./inputs/1BC8.pdb" \
        --out_folder "./output"
```

For ResiDPO-finetuned LigandMPNN (EnhancedMPNN), just change the checkpoint path by:

```Bash
python run.py \
        --model_type "ligand_mpnn" \
        --pdb_path "./inputs/1BC8.pdb" \
        --out_folder "./output" \
        --checkpoint_ligand_mpnn "./model_params/EnhancedMPNN.pth"
```
