We have developed a web-based application that can autonomously analyze the N-nitrosamine risk category of compounds from their SMILES notation, providing instant screening to identify high-risk formations of nitrosoamines, and the accuracy of the tool was validated using an FDA dataset of compounds with known nitrosoamine risks.
You can find the paper: Green Chemistry, 2023, DOI: 10.1039/D3GC03478J
https://ndsris-cpca-in-silico-tool.streamlit.app/
(0) Create anaconda environment
conda create --name nitro_env python=3.7.5
(1) Install required packages
conda activate nitro_env
pip install -r requirements.txt
(2) Once the pacakges are ready, you can set-up the streamlit web app
streamlit run .\test_app.py
Directly use the combine_all_rules function in CPCA_rules.py