├── .DS_Store ├── Chart ├── AUC.jpeg ├── Classification AUC.jpeg ├── RMSE.jpeg ├── Tox21_12tasks.png ├── axw.png ├── heatmap.png └── layers.png ├── Data ├── HIV.csv ├── Lipophilicity.csv ├── SAMPL.csv └── tox21.csv ├── README.md └── eagcn_pytorch ├── .DS_Store ├── EAGCN_dataset.py ├── README.md ├── __init__.py ├── __pycache__ ├── __init__.cpython-36.pyc ├── layers.cpython-36.pyc ├── models.cpython-36.pyc ├── neural_fp.cpython-36.pyc └── utils.cpython-36.pyc ├── check_model.py ├── kmeans_atomrep.py ├── layers.py ├── models.py ├── mol_to_vec_pca.png ├── mol_to_vec_plot.py ├── mol_to_vec_tsne.png ├── neural_fp.py ├── plot.py ├── plot_molecule.py ├── train.py ├── tsnes.py └── utils.py /.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Luckick/EAGCN/HEAD/.DS_Store -------------------------------------------------------------------------------- /Chart/AUC.jpeg: 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