Molecular fingerprint generation, model training, and interpretation
Visualization
The .ipynb file was uesed to interpret and visualize the models.
The .py files were used to generate the molecular fingerprints and training the predictive models.
The .R files were used to visualize the data.
Use pip install -r requirements.txt to configure the environment
If you use the dataset or any trained models in your work, please cite the following article-