minor changes

src/app.py

@@ -73,13 +73,17 @@ def create_app():
         # Event handlers for Chemical Diagram Variations Tab
         variation_components['generate_variations_btn'].click(
             fn=variation_handlers.generate_variations_for_display,
-            inputs=[variation_components['variation_smiles_input'], variation_components['variation_count_slider']],
+            inputs=[
+                variation_components['variation_smiles_input'],
+                variation_components['variation_count_slider']
+            ],
             outputs=[
-                variation_components['variations_grid'],
-                variation_components['selected_smiles_display'],
-                variation_components['selected_style_display']
+                variation_components['variations_grid'],         # grid below big image
+                variation_components['selected_smiles_display'], # required
+                variation_components['selected_style_display']   # not used
             ]
         )
+
         
         variation_components['clear_variations_btn'].click(
             fn=variation_handlers.clear_variations,

src/ui/handlers.py

@@ -25,34 +25,57 @@ class VariationHandlers:
     # -------------------------------------------------------------
     # Generate variations for the UI grid
     # -------------------------------------------------------------
-    def generate_variations_for_display(self, smiles, num_variations=12):
+    def generate_variations_for_display(self, input_smiles, num_variations=12):
         """
-        Generate scaffold-based variations using Gen_PartialSMILES2.py
-        and format them for the Gradio gallery grid.
+        1. Display the input molecule as the big image.
+        2. Generate scaffold variations using Gen_PartialSMILES2.py.
+        3. Convert all generated SMILES into 2D RDKit images.
+        4. Return them in a format the Gradio Gallery can render.
         """
+
         print("=== GENERATE_VARIATIONS_FOR_DISPLAY CALLED ===")
-        print(f"SMILES from UI: {smiles}")
-        print(f"Requested variations: {num_variations}")
+        print(f"User input SMILES: {input_smiles}")
 
-        # Call the generator helper
-        variations = generate_variations_from_partial_smiles(smiles, n_to_gen=num_variations)
+        # ------------------------------------------------------------
+        # Step 1 — Display input molecule as the big image
+        # ------------------------------------------------------------
+        from rdkit import Chem
+        from rdkit.Chem import Draw
+        
+        mol_input = Chem.MolFromSmiles(input_smiles)
+        if mol_input is None:
+            return [], "", "Invalid SMILES"
+
+        big_image = Draw.MolToImage(mol_input, size=(400, 300))
+
+        # ------------------------------------------------------------
+        # Step 2 — Call generator (creates generated_molecules.csv)
+        # ------------------------------------------------------------
+        variations = generate_variations_from_partial_smiles(
+            input_smiles,
+            n_to_gen=num_variations
+        )
+
+        if not variations:
+            print("No variations returned.")
+            [], input_smiles, "No variations generated"
 
-        # Save internally for selection / pagination
         self.current_variations = variations
 
-        # Gradio gallery expects a list of (image, caption)
-        gallery_items = [(v["image"], v["smiles"]) for v in self.current_variations]
+    # ------------------------------------------------------------
+    # Step 3 — Format for Gradio Gallery
+    # ------------------------------------------------------------
+        gallery_items = []
+        for v in variations:
+            gallery_items.append((v["image"], v["smiles"]))
 
-        # Style string for the hidden text component
-        first_style = self.current_variations[0]["style"] if self.current_variations else "None"
+        print(f"Generated {len(gallery_items)} icons.")
 
-        print("=== GENERATE_VARIATIONS_FOR_DISPLAY COMPLETE ===")
+    # ------------------------------------------------------------
+    # Return to Gradio
+    # ------------------------------------------------------------
+        return gallery_items, input_smiles, ""  # (grid, selected SMILES, style)
 
-        # Outputs (in app/src/app.py wiring):
-        #   variations_grid,
-        #   selected_smiles_display,
-        #   selected_style_display
-        return gallery_items, smiles, first_style
 
     # -------------------------------------------------------------
     # Handle selection from the variations grid