├── .gitignore ├── LICENSE ├── MolNet_Benchmark_Tutorial.ipynb ├── README.md ├── examples ├── README.md ├── acnn.py ├── configures │ ├── ACNN_AC │ │ ├── PDBbind.json │ │ └── PDBbind_R2.json │ ├── GCN_GC │ │ ├── BACE_classification.json │ │ ├── BACE_regression.json │ │ ├── BBBP.json │ │ ├── ClinTox.json │ │ ├── Delaney.json │ │ ├── HOPV.json │ │ ├── Lipo.json │ │ └── SIDER.json │ └── RF_ECFP │ │ ├── BACE_classification.json │ │ ├── BACE_regression.json │ │ ├── BBBP.json │ │ ├── ClinTox.json │ │ ├── Delaney.json │ │ ├── HOPV.json │ │ ├── Lipo.json │ │ └── SIDER.json ├── fingerprint.py ├── gnn.py └── utils.py └── setup.cfg /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepchem/moleculenet/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 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