├── LICENSE ├── README.md ├── environment_gpu.yml ├── model ├── modelc.pth └── modelp.pth ├── result └── predict_test2016.csv ├── src ├── dataset.py ├── metrics.py ├── model.py ├── predict.py └── train.py └── test_set ├── Vina_terms13851.pkl ├── Vina_terms2013.pkl ├── Vina_terms2016.pkl ├── labels_test2013.csv ├── labels_test2016.csv ├── labels_train13851.csv ├── train_valte_comp.pkl └── train_valte_prot.pkl /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CSUBioGroup/GraphscoreDTA/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CSUBioGroup/GraphscoreDTA/HEAD/README.md -------------------------------------------------------------------------------- /environment_gpu.yml: 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