├── .gitignore ├── README.md ├── gbpnet ├── __init__.py ├── configs │ └── gbp_config.py ├── datamodules │ ├── __init__.py │ ├── atom3d_datamodule.py │ ├── cath_datamodule.py │ ├── datasets │ │ ├── __init__.py │ │ ├── atom3d_dataset.py │ │ ├── cath_dataset.py │ │ ├── helper.py │ │ └── protein_graph_dataset.py │ └── sampler.py ├── models │ ├── __init__.py │ ├── atomic_model.py │ ├── cpd_model.py │ └── modules │ │ ├── __init__.py │ │ └── gbp_release.py └── utils │ └── __init__.py ├── models └── cpd_model_sample.pt ├── requirements.txt └── run_test.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sarpaykent/GBPNet/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sarpaykent/GBPNet/HEAD/README.md -------------------------------------------------------------------------------- /gbpnet/__init__.py: -------------------------------------------------------------------------------- 1 | from .datamodules import * 2 | -------------------------------------------------------------------------------- /gbpnet/configs/gbp_config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sarpaykent/GBPNet/HEAD/gbpnet/configs/gbp_config.py -------------------------------------------------------------------------------- /gbpnet/datamodules/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sarpaykent/GBPNet/HEAD/gbpnet/datamodules/__init__.py -------------------------------------------------------------------------------- /gbpnet/datamodules/atom3d_datamodule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sarpaykent/GBPNet/HEAD/gbpnet/datamodules/atom3d_datamodule.py -------------------------------------------------------------------------------- /gbpnet/datamodules/cath_datamodule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/sarpaykent/GBPNet/HEAD/gbpnet/datamodules/cath_datamodule.py -------------------------------------------------------------------------------- /gbpnet/datamodules/datasets/__init__.py: -------------------------------------------------------------------------------- 1 | # 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