app.py

import streamlit as st
import openai
import os 
from dotenv import load_dotenv

api_key = os.getenv("OPENAI_API_KEY")
client = OpenAI(api_key=api_key)
def query_llm(prompt):
    """Query OpenAI's GPT model."""
    try:
        response = client.chat.completions.create(
            model="gpt-3.5-turbo",
            messages=[
                {"role": "system", "content": "You are an expert in MOF material science."},
                {"role": "user", "content": prompt},
            ],
        )
        return response.choices[0].message.content.strip()
    except Exception as e:
        st.error(f"Error querying LLM: {e}")
        return None


st.title("MOF Prediction & Functionalization")


st.header("MOF Description")
mof_description = st.text_area("Describe the MOF (e.g., metal, pore size, functional groups)", height=150)  # Adjust height as needed

task = st.selectbox(
    "Select a task:",
    ("Predict Properties", "Functionalization Suggestions", "Synthesis Plan")
)

if task == "Predict Properties":
    if st.button("Predict Properties"):
        st.text("Processing...")
        prompt = f"Predict the CO₂ adsorption capacity and selectivity of a MOF with the following description:\n\n{mof_description}" 
        prediction = query_llm(prompt)
        if prediction:
            st.subheader("Predicted MOF Properties")
            st.write(prediction)

elif task == "Functionalization Suggestions":
    st.header("Functionalization Details")
    if st.button("Get Functionalization Suggestions"):
        st.text("Processing...")
        prompt = f"Suggest functionalization strategies for a MOF with the following description to enhance CO₂ capture:\n\n{mof_description}" 
        func_suggestions = query_llm(prompt)
        if func_suggestions:
            st.subheader("Suggested Functionalization Strategies")
            st.write(func_suggestions)

elif task == "Synthesis Plan":
    st.header("Synthesis Details")
    if st.button("Generate Synthesis Plan"):
        st.text("Processing...")
        prompt = f"Provide a synthesis plan for a MOF with the following description:\n\n{mof_description}"
        synthesis_plan = query_llm(prompt)
        if synthesis_plan:
            st.subheader("AI-Generated Synthesis Plan")
            st.write(synthesis_plan)

st.info("Combine with DFT and ML models for high-throughput screening.")