Update app.py

app.py

@@ -121,14 +121,8 @@ def function(model_name: str, input_mode: str, num_molecules: int = None, seed_n
         config.inf_smiles = temp_smiles_file
         config.sample_num = len(smiles_list)
         
-        # Set a random seed if not provided
-        if seed_num is None or seed_num.strip() == "":
-            config.seed = random.randint(0, 10000)
-        else:
-            try:
-                config.seed = int(seed_num)
-            except ValueError:
-                raise gr.Error("The seed must be an integer value!")
+        # Always use a fixed seed for SMILES mode
+        config.seed = 42
 
     if model_name != "NoTarget":
         model_name = "DrugGEN"
@@ -331,28 +325,48 @@ For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
                     gr.Markdown("### Classic Generation", elem_id="generate-mode-label")
                 
                 with gr.Column(scale=1, min_width=150):
-                    input_mode_switch = gr.Switch(
+                    input_mode_switch = gr.Checkbox(
                         value=False,
-                        label="Custom SMILES Input",
+                        label="Switch Input Mode",
                         elem_id="input-mode-switch"
                     )
                     
                 with gr.Column(scale=1, min_width=150):
                     gr.Markdown("### Custom SMILES Input", elem_id="smiles-mode-label")
             
-            # Add custom CSS for the switch styling
+            # Add custom CSS and JavaScript for better styling
             gr.HTML("""
             <style>
             #input-mode-switch {
-                margin: 0 auto;
+                margin: 20px auto;
                 display: flex;
                 justify-content: center;
-                transform: scale(1.5);
             }
+            
             #generate-mode-label, #smiles-mode-label {
                 text-align: center;
                 margin-top: 10px;
+                font-weight: bold;
+                transition: opacity 0.3s ease;
             }
+            
+            /* Make the inactive mode label more subtle */
+            #generate-mode-label {
+                opacity: 1;
+                color: #4CAF50;
+            }
+            
+            #smiles-mode-label {
+                opacity: 0.5;
+                color: #2196F3;
+            }
+            
+            .active-mode {
+                text-decoration: underline;
+                font-size: 1.1em;
+            }
+            
+            /* Style for the input boxes */
             .input-box {
                 border: 2px solid rgba(128, 128, 228, 0.3);
                 border-radius: 10px;
@@ -360,12 +374,63 @@ For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
                 margin-top: 15px;
                 background-color: rgba(32, 36, 45, 0.7);
                 box-shadow: 0 4px 6px rgba(0, 0, 0, 0.1);
+                transition: all 0.3s ease;
             }
+            
             .input-box:hover {
                 border-color: rgba(128, 128, 228, 0.6);
                 box-shadow: 0 6px 8px rgba(0, 0, 0, 0.15);
             }
+            
+            /* Style the checkbox */
+            #input-mode-switch label {
+                font-weight: bold;
+                font-size: 1.1em;
+                color: rgba(128, 128, 228, 0.9);
+            }
+            
+            /* Add a hint to indicate the toggle functionality */
+            #input-mode-switch::after {
+                content: 'Click to toggle between modes';
+                display: block;
+                text-align: center;
+                font-size: 0.8em;
+                opacity: 0.7;
+                margin-top: 5px;
+            }
             </style>
+            
+            <script>
+            // Add JavaScript to enhance the mode switching UI
+            document.addEventListener('DOMContentLoaded', function() {
+                // Get references to elements
+                const checkbox = document.querySelector('#input-mode-switch input[type="checkbox"]');
+                const generateLabel = document.querySelector('#generate-mode-label');
+                const smilesLabel = document.querySelector('#smiles-mode-label');
+                
+                // Add initial active class
+                generateLabel.classList.add('active-mode');
+                
+                // Add event listener to checkbox
+                if (checkbox) {
+                    checkbox.addEventListener('change', function() {
+                        if (this.checked) {
+                            // SMILES mode is active
+                            generateLabel.style.opacity = '0.5';
+                            smilesLabel.style.opacity = '1';
+                            generateLabel.classList.remove('active-mode');
+                            smilesLabel.classList.add('active-mode');
+                        } else {
+                            // Generate mode is active
+                            generateLabel.style.opacity = '1';
+                            smilesLabel.style.opacity = '0.5';
+                            generateLabel.classList.add('active-mode');
+                            smilesLabel.classList.remove('active-mode');
+                        }
+                    });
+                }
+            });
+            </script>
             """)
             
             # Create container for generation mode inputs
@@ -394,13 +459,6 @@ For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
                     lines=10,
                     placeholder="CC(=O)OC1=CC=CC=C1C(=O)O\nCCO\nC1=CC=C(C=C1)C(=O)O\n...",
                 )
-                
-                # Seed input used in SMILES mode
-                seed_num_smiles = gr.Textbox(
-                    label="Random Seed (Optional)",
-                    value="",
-                    info="Set a specific seed for reproducible results, or leave empty for random generation"
-                )
 
             # Handle visibility toggling between the two input modes
             def toggle_visibility(checkbox_value):
@@ -419,9 +477,9 @@ For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
             )
             
             # Helper function to determine which mode is active and which seed to use
-            def get_inputs(checkbox_value, num_mols, seed_gen, seed_smiles, smiles):
+            def get_inputs(checkbox_value, num_mols, seed_gen, smiles):
                 mode = "smiles" if checkbox_value else "generate"
-                seed = seed_smiles if checkbox_value else seed_gen
+                seed = "42" if checkbox_value else seed_gen  # Use default seed 42 for SMILES mode
                 return [mode, num_mols, seed, smiles]
 
         with gr.Column(scale=2):
@@ -448,14 +506,14 @@ For more details, see our [paper on arXiv](https://arxiv.org/abs/2302.07868).
     gr.Markdown("### Created by the HUBioDataLab | [GitHub](https://github.com/HUBioDataLab/DrugGEN) | [Paper](https://arxiv.org/abs/2302.07868)")
 
     submit_button.click(
-        fn=lambda model, checkbox, num_mols, seed_gen, seed_smiles, smiles: function(
+        fn=lambda model, checkbox, num_mols, seed_gen, smiles: function(
             model, 
             "smiles" if checkbox else "generate", 
             num_mols, 
-            seed_smiles if checkbox else seed_gen, 
+            "42" if checkbox else seed_gen,  # Use default seed 42 for SMILES mode
             smiles
         ),
-        inputs=[model_name, input_mode_switch, num_molecules, seed_num_generate, seed_num_smiles, smiles_input], 
+        inputs=[model_name, input_mode_switch, num_molecules, seed_num_generate, smiles_input], 
         outputs=[
             image_output, 
             file_download,