This is the test code for a web app that predicts the mutagenicity of a compound, which is based on streamlit.
- Input SMILES string of the target molecule at streamlit sharing URL. Then, you can get the result of prediction soon.
- The prediction model was built by lightgbm. Data in “Benchmark Data Set for in Silico Prediction of Ames Mutagenicity” J. Chem. Inf. Model. 2009 was used as the training data.
- Mordred was uesd as the molecular descriptor calculator.