Update inference_app.py

inference_app.py

@@ -82,15 +82,12 @@ def get_metrics(
     )
     end_time = time.time()
     run_time = end_time - start_time
-    return metrics, run_time
+    return gr.DataFrame(metrics, visible=True), run_time
 
 
 def get_metrics_pinder(
     system_id: str,
-    receptor_file: Path,
-    ligand_file: Path,
-    flexible: bool = True,
-    posebusters: bool = True,
+    complex_file: Path,
     methodname: str = "",
     store:bool =True
 ) -> tuple[pd.DataFrame, float]:
@@ -101,10 +98,20 @@ with gr.Blocks() as app:
         with gr.Row():
             with gr.Column():
                 input_system_id_pinder = gr.Textbox(label="PINDER system ID")
-                input_receptor_file_pinder = gr.File(label="Receptor file")
-                input_ligand_file_pinder = gr.File(label="Ligand file")
+                input_complex_pinder = gr.File(label="Receptor file")
                 methodname_pinder = gr.Textbox(label="Name of your method in the format mlsb/spacename")
                 store_pinder = gr.Checkbox(label="Store on huggingface for leaderboard", value=False)
+        gr.Examples(
+            [
+                [
+                    "4neh__1__1.B__1.H",
+                    "input_protein_test.cif",
+                    "mlsb/test",
+                    False
+                ],
+            ],
+            [input_system_id, input_complex_pinder, methodname_pinder, store_pinder],
+        )
         eval_btn_pinder = gr.Button("Run Evaluation")
 
        
@@ -120,9 +127,7 @@ with gr.Blocks() as app:
                 posebusters = gr.Checkbox(label="PoseBusters", value=True)
                 methodname = gr.Textbox(label="Name of your method in the format mlsb/spacename")
                 store = gr.Checkbox(label="Store on huggingface for leaderboard", value=False)
-
-        eval_btn = gr.Button("Run Evaluation")
-        gr.Examples(
+         gr.Examples(
             [
                 [
                     "4neh__1__1.B__1.H",
@@ -130,17 +135,21 @@ with gr.Blocks() as app:
                     "input_ligand_test.sdf",
                     True,
                     True,
+                    "mlsb/test",
+                    False
                 ],
             ],
             [input_system_id, input_receptor_file, input_ligand_file, flexible, posebusters,  methodname, store],
         )
+        eval_btn = gr.Button("Run Evaluation")
+       
         eval_run_time = gr.Textbox(label="Evaluation runtime")
         metric_table = gr.DataFrame(
-            pd.DataFrame([], columns=EVAL_METRICS), label="Evaluation metrics"
+            pd.DataFrame([], columns=EVAL_METRICS), label="Evaluation metrics", visible=False
         )
 
         metric_table_pinder = gr.DataFrame(
-            pd.DataFrame([], columns=EVAL_METRICS_PINDER), label="Evaluation metrics"
+            pd.DataFrame([], columns=EVAL_METRICS_PINDER), label="Evaluation metrics",, visible=False
         )
 
         eval_btn.click(
@@ -150,7 +159,7 @@ with gr.Blocks() as app:
         )
         eval_btn_pinder.click(
             get_metrics_pinder,
-            inputs=[input_system_id_pinder, input_receptor_file_pinder, input_ligand_file_pinder, methodname_pinder, store_pinder],
+            inputs=[input_system_id_pinder, input_complex_pinder, methodname_pinder, store_pinder],
             outputs=[metric_table_pinder, eval_run_time],
         )