This repository is Python API of Toxicity Predictor: a QSAR platform for drug safety prediction and computational toxicology (Kurosaki et al. 2020). You can easely get optimal three dimensional molecular structures and toxic predicton results through Toxicity Predictor.
Please install packages by following command.
conda install -y -f conda_requirements.txt
git clone https://github.com/TeddyGlass/ToxicityPredictor.git
python toxicity_predictor.py user_email user_password absolute_path_to_sdf --headless
If not use option --headless
, the chrome GUI starts up.