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35aaa09 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | # 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
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