pdb file only -_-

inference_app.py

@@ -14,6 +14,7 @@ import pandas as pd
 from biotite.structure import centroid, from_template
 from biotite.structure.io import load_structure
 from biotite.structure.io.mol import MOLFile, SDFile
+from biotite.structure.io.pdb import PDBFile
 
 from plinder.eval.docking.write_scores import evaluate
 
@@ -95,10 +96,13 @@ def predict(
         Path(input_protein).parent,
         max_num_poses=max_num_poses,
     )
-    print(docking_poses)
     end_time = time.time()
     run_time = end_time - start_time
-    return [input_protein.name, str(docking_poses[0])], run_time
+    pdb_file = PDBFile()
+    pdb_file.set_structure(receptor)
+    output_pdb = Path(input_protein).parent / "receptor.pdb"
+    pdb_file.write(output_pdb)
+    return [str(output_pdb), str(docking_poses[0])], run_time
 
 
 def get_metrics(
@@ -186,7 +190,7 @@ with gr.Blocks() as app:
                 "color": "greenCarbon",
             },
         ]
-        smiles = molecule2d(input_ligand)
+        # smiles = molecule2d(input_ligand)
         out = Molecule3D(reps=reps)
         run_time = gr.Textbox(label="Runtime")