SMILES-to-Docking Virtual Screening

One-shot full workflow

python scripts/main.py \
  --protein 8V1R.pdb \
  --smiles_file ligands.txt \
  --pocket "center_x=141.47 center_y=145.24 center_z=125.87 size_x=26 size_y=26 size_z=28" \
  --output_dir ./docking_results \
  --top_n 10 \
  --exhaustiveness 8 \
  --cpu 1 \
  --vina_path /path/to/vina

SMILES input format

Supported formats:

CCO
c1ccccc1
CC(=O)Oc1ccccc1C(=O)O

or with names:

CCO	Ethanol
c1ccccc1	Benzene
CC(=O)Oc1ccccc1C(=O)O	Aspirin