- Predicting hERG Channel Blockers with Directed Message Passing Neural Networks
containing the dataset and models for reproduce the results.
- require install chemprop (for the installation please check in https://github.com/chemprop/chemprop)
we use an old version of chemprop 0.0.1
- 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