demo_plinder_smina

Runtime error

simonduerr commited on Sep 13, 2024

Commit

c924062

verified ·

1 Parent(s): 7b8ae6b

Update inference_app.py

Files changed (1) hide show

inference_app.py CHANGED Viewed

@@ -139,7 +139,7 @@ def predict (input_sequence, input_ligand, input_protein):
     struc = parser.get_structure("X", "pockets_dense.pdb")
     coords = [x.coord for x in struc.get_atoms()]
     pocket_center = np.mean(coords, axis=0)
-     output_text = run_smina(
         "ligand.pdbqt",
         "receptor.pdbqt",
         "docking_pose.pdb",

     struc = parser.get_structure("X", "pockets_dense.pdb")
     coords = [x.coord for x in struc.get_atoms()]
     pocket_center = np.mean(coords, axis=0)
+    output_text = run_smina(
         "ligand.pdbqt",
         "receptor.pdbqt",
         "docking_pose.pdb",