cc update + fix openaikey

app.py

@@ -39,12 +39,15 @@ st.markdown(
     unsafe_allow_html=True,
 )
 
+os.environ['OPENAI_API_KEY'] = ss.get('api_key')
 agent = ChemCrow(
     model='gpt-4',
+    tools_model='gpt-4-0613',
     temp=0.1,
     openai_api_key=ss.get('api_key'),
     api_keys={
-        'rxn4chem': st.secrets['RXN4CHEM_API_KEY']
+        'RXN4CHEM_API_KEY': st.secrets['RXN4CHEM_API_KEY'],
+        'CHEMSPACE_API_KEY': st.secrets['CHEMSPACE_API_KEY']
     }
 ).agent_executor
 
@@ -67,7 +70,7 @@ def run_prompt(prompt):
     with st.chat_message("assistant"):
         st_callback = StreamlitCallbackHandlerChem(
             st.container(),
-            max_thought_containers = 2,
+            max_thought_containers = 3,
             collapse_completed_thoughts = False,
             output_placeholder=ss
         )
@@ -93,10 +96,7 @@ pre_prompts = [
         'What is the boiling point of the reaction product between '
         'isoamyl alcohol and acetic acid?'
     ),
-    (
-        'Find 3 alkaloids in the cannabis plant, '
-        'and calculate their similarity with caffein'
-    )
+    'Tell me how to synthesize vanilline, and the price of the precursors.'
 ]
 
 # sidebar
@@ -132,7 +132,7 @@ with st.sidebar:
             on_click=lambda: run_prompt(pre_prompts[2]),
         )
         st.button(
-            'Similarities between alkaloids',
+            'Synthesize molecule with price of precursors',
             on_click=lambda: run_prompt(pre_prompts[3]),
         )
 

requirements.txt

@@ -5,7 +5,7 @@ python-dotenv
 duckduckgo-search
 wikipedia
 wandb
-chemcrow==0.3.20
+chemcrow==0.3.21
 pydantic==1.10.7
 langchain==0.0.275
 typing-inspect==0.8.0