| # Example workflow: Basic molecular docking | |
| # 1. Download example molecules | |
| curl -o ligand.pdbqt https://files.rcsb.org/download/1HSG.pdb | |
| curl -o receptor.pdbqt https://files.rcsb.org/download/1HIV.pdb | |
| # 2. Run local docking | |
| docking-at-home submit \ | |
| --ligand ligand.pdbqt \ | |
| --receptor receptor.pdbqt \ | |
| --runs 100 \ | |
| --output results/basic_docking | |
| # 3. Monitor progress | |
| docking-at-home status JOB_ligand_receptor | |
| # 4. Retrieve results | |
| docking-at-home results JOB_ligand_receptor --format json | |