app.py

import os

# Init with fake key
if 'OPENAI_API_KEY' not in os.environ:
    os.environ['OPENAI_API_KEY'] = 'none'

import openai
import pandas as pd
import streamlit as st
from IPython.core.display import HTML
from PIL import Image
from langchain.callbacks import wandb_tracing_enabled
from chemcrow.agents import ChemCrow, make_tools
from chemcrow.frontend.streamlit_callback_handler import \
    StreamlitCallbackHandlerChem
from utils import oai_key_isvalid

from dotenv import load_dotenv

load_dotenv()
ss = st.session_state
ss.prompt = None

icon = Image.open('assets/logo0.png')
st.set_page_config(
    page_title="ChemCrow",
    page_icon = icon
)

# Set width of sidebar
st.markdown(
    """
    <style>
    [data-testid="stSidebar"][aria-expanded="true"]{
        min-width: 450px;
        max-width: 450px;
    }
    """,
    unsafe_allow_html=True,
)


def instantiate_agent(model):
    ss.agent = ChemCrow(
        model=model,
        tools_model=model,
        temp=0.1,
        openai_api_key=ss.get('api_key'),
        api_keys={
            'RXN4CHEM_API_KEY': st.secrets['RXN4CHEM_API_KEY'],
            'CHEMSPACE_API_KEY': st.secrets['CHEMSPACE_API_KEY']
        }
    ).agent_executor
    return ss.agent

instantiate_agent('gpt-4-0613')
tools = ss.agent.tools

tool_list = pd.Series(
    {f"✅ {t.name}":t.description for t in tools}
).reset_index()
tool_list.columns = ['Tool', 'Description']

def on_api_key_change():
    api_key = ss.get('api_key') or os.getenv('OPENAI_API_KEY')
    # Check if key is valid
    if not oai_key_isvalid(api_key):
        st.write("Please input a valid OpenAI API key.")

def run_prompt(prompt):
    agent = instantiate_agent(ss.get('model_select'))
    st.chat_message("user").write(prompt)
    with st.chat_message("assistant"):
        st_callback = StreamlitCallbackHandlerChem(
            st.container(),
            max_thought_containers = 3,
            collapse_completed_thoughts = False,
            output_placeholder=ss
        )
        try:
            with wandb_tracing_enabled():
                response = agent.run(prompt, callbacks=[st_callback])
                st.write(response)
        except openai.error.AuthenticationError:
            st.write("Please input a valid OpenAI API key")
        except openai.error.APIError:
            # Handle specific API errors here
            print("OpenAI API error, please try again!")


pre_prompts = [
    'How can I synthesize safinamide?',
    (
        'Predict the product of a mixture of Ethylidenecyclohexane and HBr. '
        'Then predict the same reaction, adding methyl peroxide into the '
        'mixture. Compare the two products and explain the reaction mechanism.'
    ),
    (
        'What is the boiling point of the reaction product between '
        'isoamyl alcohol and acetic acid?'
    ),
    'Tell me how to synthesize vanilline, and the price of the precursors.'
]

# sidebar
with st.sidebar:
    chemcrow_logo = Image.open('assets/chemcrow-logo-bold-new.png')
    st.image(chemcrow_logo)

    # Input OpenAI api key
    st.text_input(
        'Input your OpenAI API key.',
        placeholder = 'Input your OpenAI API key.',
        type='password',
        key='api_key',
        on_change=on_api_key_change,
        label_visibility="collapsed"
    )

    # Input model to use
    st.selectbox(
        'Select model to use',
        ['gpt-4-0613', 'gpt-3.5-turbo', 'gpt-4o-mini'],
        key='model_select',
    )

    # Display prompt examples
    st.markdown('# What can I ask?')
    cols = st.columns(2)
    with cols[0]:
        st.button(
            "How can I synthesize safinamide?",
            on_click=lambda: run_prompt(pre_prompts[0]),
        )
        st.button(
            "Explain mechanism of bromoaddition reaction",
            on_click=lambda: run_prompt(pre_prompts[1]),
        )
    with cols[1]:
        st.button(
            'Predict properties of a reaction product',
            on_click=lambda: run_prompt(pre_prompts[2]),
        )
        st.button(
            'Synthesize molecule with price of precursors',
            on_click=lambda: run_prompt(pre_prompts[3]),
        )

    st.markdown('---')
    # Display available tools
    st.markdown(f"# {len(tool_list)} available tools")
    st.dataframe(
        tool_list,
        use_container_width=True,
        hide_index=True,
        height=200
    )

# Execute agent on user input
if user_input := st.chat_input():
    run_prompt(user_input)