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update training funcs and add a ScreenPipeline bash script
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@CAODH
CAODH committed Dec 11, 2024
1 parent 8a9f6c2 commit 3471827
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2 changes: 2 additions & 0 deletions data/Screen_sample_dirs/SurfDock_Screen_samples/repeat_zero/input_csv_files/test_samples.csv
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protein_path,pocket_path,ref_ligand,ligand_path,protein_surface
/home/caoduanhua/NM_submit_code/SurfDock/data/Screen_sample_dirs/test_samples/1a0q/1a0q_protein_processed.pdb,/home/caoduanhua/NM_submit_code/SurfDock/data/Screen_sample_dirs/SurfDock_Screen_samples/repeat_zero/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb,/home/caoduanhua/NM_submit_code/SurfDock/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand.sdf,/home/caoduanhua/NM_submit_code/SurfDock/data/Screen_sample_dirs/test_samples/1a0q/1a0q_ligand_for_Screen.sdf,/home/caoduanhua/NM_submit_code/SurfDock/data/Screen_sample_dirs/SurfDock_Screen_samples/repeat_zero/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply
772 changes: 772 additions & 0 deletions ...ock_Screen_samples/repeat_zero/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.pdb
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387 changes: 387 additions & 0 deletions ...ock_Screen_samples/repeat_zero/test_samples_8A_surface/1a0q/1a0q_protein_processed_8A.ply
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ply
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3 33 81 54
3 26 3 20
3 122 21 74
3 19 108 122
3 130 108 135
3 124 135 103
3 124 33 54
3 81 33 85
3 74 135 122
3 108 19 135
3 135 19 122
3 103 135 68
3 124 103 33
3 85 33 103
3 74 98 135
3 68 135 98
3 68 47 103
3 103 47 85
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