Update app.py

app.py

@@ -10,8 +10,6 @@ import io
 from PIL import Image
 import cairosvg
 import pandas as pd
-import streamlit.components.v1 as components
-import json  # For safely encoding text in JavaScript
 
 # Page Configuration
 st.set_page_config(
@@ -27,7 +25,7 @@ def load_models():
     Caches the models to avoid reloading on every run.
     """
     # Load your molecule generation model
-    model_name = "bcadkins01/beta_lactam_generator"  # Replace with your actual model path
+    model_name = "bcadkins01/beta_lactam_generator"  
     access_token = os.getenv("HUGGING_FACE_TOKEN")
     if access_token is None:
         st.error("Access token not found. Please set the HUGGING_FACE_TOKEN environment variable.")
@@ -53,10 +51,10 @@ creativity = st.sidebar.slider(
     max_value=2.4,
     value=1.0,
     step=0.2,
-    help="Higher values lead to more diverse outputs."
+    help="Higher values lead to more diverse (or wild) outputs."
 )
 
-# **Number of Molecules to Generate**
+# Number of Molecules to Generate
 num_molecules = st.sidebar.number_input(
     'Number of Molecules to Generate:',
     min_value=1,
@@ -91,7 +89,6 @@ def generate_molecule_image(input_string, use_safe=False):
         st.error(f"Error generating molecule image: {e}")
         return None
 
-
 # Generate Molecules Button
 if st.button('Generate Molecules'):
     st.info("Generating molecules... Please wait.")
@@ -110,7 +107,7 @@ if st.button('Generate Molecules'):
         do_sample=True,
         top_k=50,
         num_return_sequences=num_molecules,
-        num_beams=max(num_molecules, 5)  # Ensure num_beams >= num_return_sequences
+        num_beams=1  # set to 1 when using sampling
     )
     
     # Decode generated molecule SMILES
@@ -200,13 +197,11 @@ if st.button('Generate Molecules'):
                     # Display SMILES string
                     st.write("**SMILES:**")
                     st.text(smiles)
-                    st_copy_button(smiles, key=f'copy_smiles_{mol_name}')
                     
                     # Display SAFE encoding if available
                     if safe_string:
                         st.write("**SAFE Encoding:**")
                         st.text(safe_string)
-                        st_copy_button(safe_string, key=f'copy_safe_{mol_name}')
                         # Optionally display SAFE visualization
                         safe_img = generate_molecule_image(safe_string, use_safe=True)
                         if safe_img is not None:
@@ -218,3 +213,4 @@ if st.button('Generate Molecules'):
                     st.write(admet_data)
 else:
     st.write("Click the 'Generate Molecules' button to generate beta-lactam molecules.")
+