examples/basic_docking.sh

# 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