├── .DS_Store ├── Demo-Elements.ipynb ├── Layers ├── GraphAttention_w_residualconnection.py ├── GraphModel.py └── __pycache__ │ ├── GraphAttention_w_residualconnection.cpython-38.pyc │ └── GraphModel.cpython-38.pyc ├── Preprocessing ├── DSSPFeaturizer.py ├── Download.py ├── ESM.py ├── GraphProcessing.py ├── __pycache__ │ ├── DSSPFeaturizer.cpython-38.pyc │ ├── Download.cpython-36.pyc │ ├── Download.cpython-38.pyc │ ├── ESM.cpython-36.pyc │ ├── ESM.cpython-38.pyc │ ├── GraphProcessing.cpython-38.pyc │ └── test.cpython-38.pyc └── cif2pdb.py ├── README.md ├── Training ├── TrainUtils.py ├── Trainer.py └── __pycache__ │ ├── TrainUtils.cpython-38.pyc │ └── Trainer.cpython-38.pyc ├── Utils.py ├── Visualization ├── VisUtils.py └── __pycache__ │ └── VisUtils.cpython-38.pyc ├── architecture.png ├── config.py ├── data ├── .DS_Store └── DPI │ ├── .DS_Store │ └── PDBBind_Sample │ ├── .DS_Store │ └── raw │ ├── sample_pdbbind_dataset.csv │ ├── sample_pdbbind_dataset_w_struct_path.csv │ ├── temp_test.csv │ └── temp_train.csv ├── demo-elements.py ├── psgbar_expt_pdbbind └── raw │ ├── sample_pdbbind_dataset.csv │ ├── sample_pdbbind_dataset_w_struct_path.csv │ ├── temp_test.csv │ └── temp_train.csv ├── requirements.yaml └── setup.sh /.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/diamondspark/PSG-BAR/HEAD/.DS_Store -------------------------------------------------------------------------------- /Demo-Elements.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/diamondspark/PSG-BAR/HEAD/Demo-Elements.ipynb -------------------------------------------------------------------------------- /Layers/GraphAttention_w_residualconnection.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/diamondspark/PSG-BAR/HEAD/Layers/GraphAttention_w_residualconnection.py 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