Update inference_app.py

inference_app.py

@@ -11,7 +11,7 @@ from gradio_molecule3d import Molecule3D
 def predict (input_sequence, input_ligand, input_protein):
     start_time = time.time()
     # Do inference here
-    # return an output pdb file with the protein and ligand with resname LIG or UNK. 
+    # return an output pdb file with the protein and two chains A and B.  
     end_time = time.time()
     run_time = end_time - start_time
     return "test_out.pdb", run_time
@@ -22,9 +22,13 @@ with gr.Blocks() as app:
 
     gr.Markdown("Title, description, and other information about the model")   
     with gr.Row():
-        input_sequence = gr.Textbox(lines=3, label="Input Protein sequence (FASTA)")
-        input_ligand = gr.Textbox(lines=3, label="Input ligand SMILES")
-        input_protein = gr.File(label="Input protein monomer")
+        with gr.Column():
+            input_seq_1 = gr.Textbox(lines=3, label="Input Protein 1 sequence (FASTA)")
+            input_protein_1 = gr.File(label="Input Protein 2 monomer (PDB)")
+        with gr.Column():
+            input_seq_2 = gr.Textbox(lines=3, label="Input Protein 1 sequence (FASTA)")
+            input_protein_2 = gr.File(label="Input Protein 2 structure (PDB)")
+        
         
     
     # define any options here
@@ -39,9 +43,11 @@ with gr.Blocks() as app:
     gr.Examples(
         [
             [
-                "SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARLASLYTRHEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGETLADQIAKAL:SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARLASLYTRHEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGETLADQIAKAL",
-                "COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O",
-                "test_out.pdb"
+                "GSGSPLAQQIKNIHSFIHQAKAAGRMDEVRTLQENLHQLMHEYFQQSD",
+                "3v1c_A.pdb",
+                "GSGSPLAQQIKNIHSFIHQAKAAGRMDEVRTLQENLHQLMHEYFQQSD",
+                "3v1c_B.pdb",
+                
             ],
         ],
         [input_sequence, input_ligand],
@@ -50,17 +56,12 @@ with gr.Blocks() as app:
     {
       "model": 0,
       "style": "cartoon",
+       "chain": "A",
       "color": "whiteCarbon",
-    },
-    {
-      "model": 0,
-      "resname": "UNK",
-      "style": "stick",
-      "color": "greenCarbon",
     },
         {
       "model": 0,
-      "resname": "LIG",
+      "chain": "B",
       "style": "stick",
       "color": "greenCarbon",
     }
@@ -70,6 +71,6 @@ with gr.Blocks() as app:
     out = Molecule3D(reps=reps)
     run_time = gr.Textbox(label="Runtime")
 
-    btn.click(predict, inputs=[input_sequence, input_ligand, input_protein], outputs=[out, run_time])
+    btn.click(predict, inputs=[input_seq_1, input_protein_1, input_seq_2,  input_protein_2], outputs=[out, run_time])
 
 app.launch()