├── README.md ├── __init__.py ├── data ├── ENZYMES.graph ├── ENZYMES.label ├── ENZYMES.node ├── MUTAG.graph ├── MUTAG.label ├── MUTAG.node ├── NCI1.graph ├── NCI1.label ├── NCI1.node ├── NCI109.graph ├── NCI109.label ├── NCI109.node ├── PROTEINS.graph ├── PROTEINS.label ├── PROTEINS.node ├── PTC.graph ├── PTC.label ├── PTC.node ├── qm9.atoms ├── qm9.graph └── qm9.target ├── make_pickle.py ├── models ├── __init__.py ├── gcn.py ├── molecfingerprint.py ├── steerable.py └── utils │ ├── __init__.py │ └── graph.py ├── run.py └── utils ├── __init__.py ├── file_io.py ├── graph.py └── load_data.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/horacepan/gnns/HEAD/README.md -------------------------------------------------------------------------------- /__init__.py: -------------------------------------------------------------------------------- 1 | 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