Update app.py

app.py

@@ -142,7 +142,7 @@ def batch_predict(app_choice, file_obj):
 def generate_and_screen(num_to_gen, app_mode, toggle_view, motifs=[], limit_aro=False, max_mw=500, seed=None):
     candidates = []
     generated_fps = []
-    max_attempts = max(1000, num_to_gen * 150)
+    max_attempts = 1500
     attempts = 0
 
     parent_fp = None
@@ -157,6 +157,8 @@ def generate_and_screen(num_to_gen, app_mode, toggle_view, motifs=[], limit_aro=
 
     while len(candidates) < num_to_gen and attempts < max_attempts:
         attempts += 1
+        if attempts % 100 == 0:
+            gr.Info(f"Searched {attempts} molecules... Found {len(candidates)} matches.")
         input_seq = torch.tensor([[char_to_int['<SOS>']]])
         h, generated = None, ""
         for _ in range(100):
@@ -441,25 +443,32 @@ def mutate_smiles(smiles):
 
 def check_constraints(mol, motifs, limit_aromatic, max_mw):
     if not mol: return False
+
+    if not motifs or motifs == "None":
+        active_motifs = []
+        
+    elif isinstance(motifs, str):
+        active_motifs = [motifs]
+    else:
+        active_motifs = motifs
+        
     if Descriptors.MolWt(mol) > max_mw: return False
     
     # 🧪 ADVANCED CHEMICAL LOGIC MAP
     pattern_map = {
         # --- ENFORCE BIODEGRADABLE MOTIFS ---
         "Esters (Biodegradable)": "[CX3](=[OX1])O[#6]",
-        "Carbonates (Biodegradable)": "OC(=O)O",
-        "PLA-type (Lactide/Lactic)": "[CX4H1](C)[CX3](=O)[OX2]", 
+        "Carbonates (Biodegradable)": "[OX2]C(=O)[OX2]",  # Faster
+        "PLA-type (Lactide/Lactic)": "C(C)C(=O)O", 
         "Anhydrides (Fast Degrading)": "C(=O)OC(=O)",
         
-        # --- LOCK FUNCTIONAL GROUPS ---
         "Amides (High Strength)": "[NX3][CX3](=[OX1])[#6]",
         "Sulfones (Thermal Stability)": "S(=O)(=O)",
         "Urethanes": "[NX3]C(=O)O",
         
-        # --- SPECIFY MONOMER TYPES ---
-        "Aryl-Monomer": "a", # Must have at least one aromatic ring
-        "Aliphatic-Chain": "CCCC", # Must have a 4-carbon saturated chain
-        "Cyclic-Aliphatic": "[C#6]1[C#6][C#6][C#6][C#6][C#6]1" # Cyclohexane type
+        "Aryl-Monomer": "a", 
+        "Aliphatic-Chain": "CCCC", 
+        "Cyclic-Aliphatic": "C1CCCCC1"
     }
     
     for m in motifs:
@@ -472,7 +481,7 @@ def check_constraints(mol, motifs, limit_aromatic, max_mw):
         aromatic_atoms = len(mol.GetAromaticAtoms())
         total_atoms = mol.GetNumAtoms()
         # Requirement: Max 20% of atoms can be aromatic
-        if total_atoms > 0 and (aromatic_atoms / total_atoms) > 0.20:
+        if total_atoms > 0 and (aromatic_atoms / total_atoms) > 0.35:
             return False
             
     return True
@@ -511,12 +520,14 @@ with gr.Blocks(title="PolymerDesignAI") as demo:
                     gr.Markdown("🔒 **Constraint-Based Generation (Hard Filters)**")
                     must_have = gr.Dropdown(
                         [
+                            "None",
                             "Esters (Biodegradable)", "Carbonates (Biodegradable)", 
                             "PLA-type (Lactide/Lactic)", "Anhydrides (Fast Degrading)",
                             "Amides (High Strength)", "Sulfones (Thermal Stability)", 
                             "Urethanes", "Aryl-Monomer", "Aliphatic-Chain"
                         ], 
-                        multiselect=True, 
+                        value="None",
+                        multiselect=False, 
                         label="Lock Functional Groups & Motifs",
                         interactive=True # Ensures the dropdown is clickable
                     )
@@ -602,7 +613,8 @@ with gr.Blocks(title="PolymerDesignAI") as demo:
 
         csv_out = gr.File(label="Download Full Results")
         
-        def on_gen_complete(num, mode, view, motifs, limit_aro, mw):
+        def on_gen_complete(num, mode, view, motifs, limit_aro, mw, progress=gr.Progress()):
+            progress(0, desc="🔍 Initializing Generative AI...")
             df, path, fig = generate_and_screen(num, mode, view, motifs, limit_aro, mw)
             
             def get_dropdown_icon(status_text):