├── LICENSE ├── SchNet.py ├── dataset.py ├── datasets ├── ddi_test │ └── raw │ │ └── test_smiles_pos.7z ├── ddi_train │ └── raw │ │ └── train_smiles_pos.7z └── drugbank │ └── raw │ └── drugbank.7z ├── ddi2013.py ├── drugbank.py ├── model.py ├── readme.md ├── train_val.py └── utils.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/LICENSE -------------------------------------------------------------------------------- /SchNet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/SchNet.py -------------------------------------------------------------------------------- /dataset.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/dataset.py -------------------------------------------------------------------------------- /datasets/ddi_test/raw/test_smiles_pos.7z: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/datasets/ddi_test/raw/test_smiles_pos.7z -------------------------------------------------------------------------------- /datasets/ddi_train/raw/train_smiles_pos.7z: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/datasets/ddi_train/raw/train_smiles_pos.7z -------------------------------------------------------------------------------- /datasets/drugbank/raw/drugbank.7z: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/datasets/drugbank/raw/drugbank.7z -------------------------------------------------------------------------------- /ddi2013.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/ddi2013.py -------------------------------------------------------------------------------- /drugbank.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/drugbank.py -------------------------------------------------------------------------------- /model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/model.py -------------------------------------------------------------------------------- /readme.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/readme.md -------------------------------------------------------------------------------- /train_val.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/train_val.py -------------------------------------------------------------------------------- /utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/hehh77/3DGT-DDI/HEAD/utils.py --------------------------------------------------------------------------------