Download data/examples/ibuprofen_complete/docking_result.json from chihsing/DrugOps: direct link, hf CLI and curl.
- Browser
- Download file 1.68 kB
-
https://huggingface.co/spaces/chihsing/DrugOps/resolve/main/data/examples/ibuprofen_complete/docking_result.json
- Command line
-
hf download hf://spaces/chihsing/DrugOps/data/examples/ibuprofen_complete/docking_result.json
-
curl -L -o docking_result.json https://huggingface.co/spaces/chihsing/DrugOps/resolve/main/data/examples/ibuprofen_complete/docking_result.json
1.68 kB
| { | |
| "schema_version": "0.2", | |
| "target": "COX2", | |
| "pdb_id": "5IKT", | |
| "het_id": "TLF", | |
| "chain": "A", | |
| "resseq": 601, | |
| "pocket_rule": "cocrystal_ligand:TLF", | |
| "best_affinity": -7.57, | |
| "best_pose_mode": 1, | |
| "confidence_tier": "C", | |
| "qc_pass": false, | |
| "flags": [ | |
| "OUT_OF_POCKET: RMSD lb > 8.0 Å at modes [6, 7, 8]" | |
| ], | |
| "all_poses": [ | |
| { | |
| "mode": 1, | |
| "affinity": -7.57, | |
| "rmsd_lb": 0.0, | |
| "rmsd_ub": 0.0 | |
| }, | |
| { | |
| "mode": 2, | |
| "affinity": -7.505, | |
| "rmsd_lb": 1.458, | |
| "rmsd_ub": 2.602 | |
| }, | |
| { | |
| "mode": 3, | |
| "affinity": -7.039, | |
| "rmsd_lb": 3.518, | |
| "rmsd_ub": 6.517 | |
| }, | |
| { | |
| "mode": 4, | |
| "affinity": -6.698, | |
| "rmsd_lb": 3.21, | |
| "rmsd_ub": 5.917 | |
| }, | |
| { | |
| "mode": 5, | |
| "affinity": -6.658, | |
| "rmsd_lb": 1.193, | |
| "rmsd_ub": 1.945 | |
| }, | |
| { | |
| "mode": 6, | |
| "affinity": -6.395, | |
| "rmsd_lb": 10.68, | |
| "rmsd_ub": 12.28 | |
| }, | |
| { | |
| "mode": 7, | |
| "affinity": -6.064, | |
| "rmsd_lb": 10.98, | |
| "rmsd_ub": 12.7 | |
| }, | |
| { | |
| "mode": 8, | |
| "affinity": -5.677, | |
| "rmsd_lb": 11.63, | |
| "rmsd_ub": 12.89 | |
| }, | |
| { | |
| "mode": 9, | |
| "affinity": -5.545, | |
| "rmsd_lb": 3.128, | |
| "rmsd_ub": 5.961 | |
| } | |
| ], | |
| "output_pdbqt": "C:/Users/User/Downloads/MolGate/molgate_sessions/93e44ebf6158878c/docking/output.pdbqt", | |
| "pocket_center": { | |
| "x": 165.423, | |
| "y": 185.645, | |
| "z": 192.592 | |
| }, | |
| "ready_for_review": true, | |
| "_timestamp": "2026-04-06T19:03:57.977968", | |
| "common_name": "Flurbiprofen", | |
| "target_drug": "Ibuprofen" | |
| } |