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benchmark_result.txt
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26 lines (25 loc) · 7.23 KB
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Downloading PDB structure '2xct'...
[2026-02-17 10:04:47] [autoscan.engine.vina] [WARNING] Vina help output unexpected
[2026-02-17 10:04:47] [autoscan.engine.vina] [INFO] Running Vina: tools/vina.exe --receptor workspace\phase1_fixed\2XCT\2XCT_rec.pdbqt --ligand workspace\phase1_fixed\2XCT\2XCT_lig_random.pdbqt --out workspace\phase1_fixed\2XCT\2XCT_lig_docked.pdbqt --cpu 4 --num_modes 9 --center_x 16.044499947379034 --center_y 39.25952076911926 --center_z 25.270104239384334 --size_x 35.0 --size_y 25.253997802734375 --size_z 35.0
Downloading PDB structure '1hsv'...
Desired structure not found or download failed. '1hsv': HTTP Error 404: Not Found
Downloading PDB structure '1iep'...
[2026-02-17 10:06:02] [autoscan.engine.vina] [WARNING] Vina help output unexpected
[2026-02-17 10:06:02] [autoscan.engine.vina] [INFO] Running Vina: tools/vina.exe --receptor workspace\phase1_fixed\1IEP\1IEP_rec.pdbqt --ligand workspace\phase1_fixed\1IEP\1IEP_lig_random.pdbqt --out workspace\phase1_fixed\1IEP\1IEP_lig_docked.pdbqt --cpu 4 --num_modes 9 --center_x 14.081297358951053 --center_y 75.12318915289802 --center_z 37.36451322967942 --size_x 20.536999702453613 --size_y 35.0 --size_z 35.0
Downloading PDB structure '3ert'...
[2026-02-17 10:06:41] [autoscan.engine.vina] [WARNING] Vina help output unexpected
[2026-02-17 10:06:41] [autoscan.engine.vina] [INFO] Running Vina: tools/vina.exe --receptor workspace\phase1_fixed\3ERT\3ERT_rec.pdbqt --ligand workspace\phase1_fixed\3ERT\3ERT_lig_random.pdbqt --out workspace\phase1_fixed\3ERT\3ERT_lig_docked.pdbqt --cpu 4 --num_modes 9 --center_x 31.574551615221747 --center_y -1.5903793106433646 --center_z 25.599482700742524 --size_x 20.447999954223633 --size_y 16.75599992275238 --size_z 20.68699836730957
[2026-02-17 10:06:48] [autoscan.engine.vina] [INFO] Docking completed. Binding Affinity: -14.1 kcal/mol
Downloading PDB structure '1m17'...
[2026-02-17 10:06:51] [autoscan.engine.vina] [WARNING] Vina help output unexpected
[2026-02-17 10:06:51] [autoscan.engine.vina] [INFO] Running Vina: tools/vina.exe --receptor workspace\phase1_fixed\1M17\1M17_rec.pdbqt --ligand workspace\phase1_fixed\1M17\1M17_lig_random.pdbqt --out workspace\phase1_fixed\1M17\1M17_lig_docked.pdbqt --cpu 4 --num_modes 9 --center_x 22.013689600188158 --center_y 0.25282758834033175 --center_z 52.794034497491246 --size_x 25.708999633789062 --size_y 14.684000015258789 --size_z 17.0989990234375
[2026-02-17 10:06:56] [autoscan.engine.vina] [INFO] Docking completed. Binding Affinity: -10.68 kcal/mol
Downloading PDB structure '1sqn'...
Downloading PDB structure '1oqa'...
Downloading PDB structure '4dju'...
Downloading PDB structure '3ln1'...
[2026-02-17 10:07:20] [autoscan.engine.vina] [WARNING] Vina help output unexpected
[2026-02-17 10:07:20] [autoscan.engine.vina] [INFO] Running Vina: tools/vina.exe --receptor workspace\phase1_fixed\3LN1\3LN1_rec.pdbqt --ligand workspace\phase1_fixed\3LN1\3LN1_lig_random.pdbqt --out workspace\phase1_fixed\3LN1\3LN1_lig_docked.pdbqt --cpu 4 --num_modes 9 --center_x 48.102894333692696 --center_y -33.800615301499 --center_z 18.65920195212731 --size_x 35.0 --size_y 35.0 --size_z 35.0
Downloading PDB structure '2hu4'...
[2026-02-17 10:08:46] [autoscan.engine.vina] [WARNING] Vina help output unexpected
[2026-02-17 10:08:46] [autoscan.engine.vina] [INFO] Running Vina: tools/vina.exe --receptor workspace\phase1_fixed\2HU4\2HU4_rec.pdbqt --ligand workspace\phase1_fixed\2HU4\2HU4_lig_random.pdbqt --out workspace\phase1_fixed\2HU4\2HU4_lig_docked.pdbqt --cpu 4 --num_modes 9 --center_x -16.600731325158268 --center_y -23.19142491221428 --center_z 85.131587600708 --size_x 35.0 --size_y 35.0 --size_z 35.0