1. Predicting hERG Channel Blockers with Directed Message Passing Neural Networks

containing the dataset and models for reproduce the results.

2. require install chemprop (for the installation please check in https://github.com/chemprop/chemprop)

we use an old version of chemprop 0.0.1

3. for reproducing the results:

please check the Script_for_*.sh in each fold.

general methods are following:

source activate chemprop

cd xx_path

bash Script*.sh