This repository contains the models, datasets, and program code created in this paper.

make_model_and_metrics.py make model1, model2, model3, and evaluate model1, model2, model3, and base model(RAscore). The result of each model and evaluation are in model* and base. Datasets used to train and test are also available and in Data.

To run make_model_and_metrics.py, you have to install rdkit via Anaconda, clone RAscore repository, and refact RAscore_path in make_model_and_metrics.py.