Update inference_app.py

inference_app.py

@@ -94,6 +94,8 @@ def run_smina(
 def predict (input_sequence, input_ligand, input_protein):
     start_time = time.time()
 
+    if input_protein==None:
+        raise gr.Error("need pdb input")
     m=Chem.MolFromSmiles(input_ligand)
 
     m2=Chem.AddHs(m)
@@ -153,16 +155,16 @@ def predict (input_sequence, input_ligand, input_protein):
         [10,10,10],
     )
     os.system("pdb_rplresname -UNL:LIG /usr/src/app/docking_pose.pdb")
-    os.system("pdb_merge /usr/src/app/receptor.pdb /usr/src/app/docking_pose.pdb > /usr/src/app/output.pdb")
+    os.system(f"pdb_merge {input_protein.name} /usr/src/app/docking_pose.pdb > /usr/src/app/output.pdb")
     end_time = time.time()
     run_time = end_time - start_time
     return "/usr/src/app/output.pdb", run_time
 
 with gr.Blocks() as app:
 
-    gr.Markdown("# Template for inference")
+    gr.Markdown("# LigSite + Smina")
 
-    gr.Markdown("Title, description, and other information about the model")   
+    gr.Markdown("Example model using LigSite and DBScan to find a binding pocket in the protein and then SMINA to dock the ligand in the found pocket.")   
     with gr.Row():
         input_sequence = gr.Textbox(lines=3, label="Input Protein sequence (FASTA)")
         input_ligand = gr.Textbox(lines=3, label="Input ligand SMILES")