Some of datasets are put in ./dataset folder. Due to the large file size limitation, some datasets are not uploaded in this project. You may download them from the urls listed in the paper.
For datasets except HSE, p53, MMP, PPAR-gamma and hERG, run the following code. For datasets with node attributes, feature chooses default, otherwise deg-num.
python main.py --dataset [] --feature [default/deg-num]
For HSE, p53, MMP and PPAR-gamma, run the following code.
python main_Tox.py --dataset []
For hERG, run the following code.
python main_smiles.py