Update app.py

app.py

@@ -438,6 +438,11 @@ def predict_iupac(smiles_string):
     """
     Performs SMILES to IUPAC translation using the loaded model and greedy decoding.
     """
+    try:
+        smiles_string = CanonSmiles(smiles_string)
+    except Exception as e:
+        logging.error(f"Error during SMILES canonicalization: {e}", exc_info=True)
+        return f"Error: {e}"
     global model, smiles_tokenizer, iupac_tokenizer, device, config
 
     if not all([model, smiles_tokenizer, iupac_tokenizer, device, config]):
@@ -515,14 +520,36 @@ Translation uses **greedy decoding** (picks the most likely next word at each st
 **Note:** Model loaded on **{str(device).upper() if device else "N/A"}**. Performance may vary. Check `config.json` in the repo for model details.
 """
 
-# Input component
-smiles_input = gr.Textbox(
-    label="SMILES String",
-    placeholder="Enter SMILES string here (e.g., CCO for Ethanol)",
-    lines=1,
-)
 
 
+# Replace your Interface code with this:
+with gr.Blocks(theme=gr.themes.Soft(primary_hue="blue", secondary_hue="cyan")) as iface:
+    gr.Markdown(f"# {title}")
+    gr.Markdown(description)
+    
+    with gr.Row():
+        with gr.Column():
+            smiles_input = gr.Textbox(
+                label="SMILES String",
+                placeholder="Enter SMILES string here (e.g., CCO for Ethanol)",
+                lines=1,
+            )
+            
+            # Add a button for manual triggering
+            submit_btn = gr.Button("Translate")
+            
+        with gr.Column():
+            output_text = gr.Textbox(
+                label="Predicted IUPAC Name",
+                lines=3,
+                show_copy_button=True,
+            )
+    
+    # Connect the events properly
+    submit_btn.click(fn=predict_iupac, inputs=smiles_input, outputs=output_text)
+    
+    # If you still want change event (auto-translation as user types)
+    smiles_input.change(fn=predict_iupac, inputs=smiles_input, outputs=output_text)
 # Output component
 output_text = gr.Textbox(
     label="Predicted IUPAC Name",
@@ -530,19 +557,7 @@ output_text = gr.Textbox(
     show_copy_button=True,  # Reduced lines slightly
 )
 
-def canon_smiles(smi):
-    try:
-        return CanonSmiles(smi)
-    except Exception:
-        return ""
-    
-    
-smiles_input.change(
-    fn=canon_smiles,
-    inputs=smiles_input,
-    outputs=smiles_input,
-    show_progress=False,
-)
+
 # Create the interface instance
 iface = gr.Interface(
     fn=predict_iupac,  # The function to call