ThermoPred Application

This application uses the thermopred package to predict thermochemical properties of API-like compounds and their degradants, as described in the paper:

"AI-Enhanced Quantum Chemistry Dataset for Thermochemical Properties of API-Like Compounds and Their Degradants"

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🚀 How to run

1. Install the thermopred package

Follow the instructions of the official repository to install thermopred:

https://github.com/jeffrichardchemistry/thermopred

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2. Clone this application

git clone https://github.com/diullio/ThermoPredApplication
cd ThermoPredApplication

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3. Install requirements

pip install -r requirements.txt

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4. Run the application

streamlit run app.py

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✅ The app will now be available in your browser.