Update app.py

app.py

@@ -50,7 +50,7 @@ st.sidebar.header('Generation Parameters')
 creativity = st.sidebar.slider(
     'Creativity (Temperature):',
     min_value=0.0,
-    max_value=2.0,
+    max_value=2.5,
     value=1.0,
     step=0.1,
     help="Higher values lead to more diverse outputs."
@@ -60,7 +60,7 @@ creativity = st.sidebar.slider(
 num_molecules = st.sidebar.number_input(
     'Number of Molecules to Generate:',
     min_value=1,
-    max_value=3,  # Reduced from 5 to 3
+    max_value=3,  # Adjust as needed
     value=3,
     help="Select the number of molecules you want to generate (up to 3)."
 )
@@ -83,7 +83,7 @@ def generate_molecule_image(input_string, use_safe=False):
             # Generate standard molecule image
             mol = Chem.MolFromSmiles(input_string)
             if mol:
-                img = Draw.MolToImage(mol, size=(200, 200))
+                img = Draw.MolToImage(mol, size=(250, 250))
             else:
                 img = None
         return img
@@ -177,7 +177,7 @@ if st.button('Generate Molecules'):
         
         # Select only desired ADMET properties
         admet_properties = [
-            'molecular weight', 'logP', 'hydrogen_bond_acceptors',
+            'molecular_weight', 'logP', 'hydrogen_bond_acceptors',
             'hydrogen_bond_donors', 'QED', 'ClinTox', 'hERG', 'BBB_Martins'
         ]
         df_results_filtered = df_results[['SMILES', 'Valid'] + admet_properties]