├── README.md ├── __pycache__ └── __pycache__ ├── config.yaml ├── data_examples ├── 1 ├── compound.csv ├── protein.csv ├── train_dti.csv └── value_dti.csv ├── evaluate_performance.py ├── extract_smiles.ipynb ├── hkl_embedding_fushion.ipynb ├── layers ├── 1 └── graph.py ├── main.py ├── predict_with_model.py └── process.ipynb /README.md: -------------------------------------------------------------------------------- 1 | # DeepMGT-DTI -------------------------------------------------------------------------------- /__pycache__/__pycache__: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/config.yaml -------------------------------------------------------------------------------- /data_examples/1: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /data_examples/compound.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/data_examples/compound.csv -------------------------------------------------------------------------------- /data_examples/protein.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/data_examples/protein.csv -------------------------------------------------------------------------------- /data_examples/train_dti.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/data_examples/train_dti.csv -------------------------------------------------------------------------------- /data_examples/value_dti.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/data_examples/value_dti.csv -------------------------------------------------------------------------------- /evaluate_performance.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/evaluate_performance.py -------------------------------------------------------------------------------- /extract_smiles.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/extract_smiles.ipynb -------------------------------------------------------------------------------- /hkl_embedding_fushion.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/hkl_embedding_fushion.ipynb -------------------------------------------------------------------------------- /layers/1: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /layers/graph.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/layers/graph.py -------------------------------------------------------------------------------- /main.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/main.py -------------------------------------------------------------------------------- /predict_with_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/predict_with_model.py -------------------------------------------------------------------------------- /process.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/papercode-for-cheung/DeepMGT-DTI/HEAD/process.ipynb --------------------------------------------------------------------------------