├── .bumpversion.cfg ├── .github └── workflows │ └── pipeline.yml ├── LICENSE ├── README.md ├── calculator.py ├── dockerfile ├── docs └── source │ ├── .gitkeep │ └── conf.py ├── requirements.txt ├── setup.py ├── test_calculator.py ├── trimnet_drug ├── __init__.py ├── data │ └── raw │ │ ├── bace.csv │ │ ├── bbbp.csv │ │ ├── clintox.csv │ │ ├── hiv.csv │ │ ├── muv.csv │ │ ├── sider.csv │ │ ├── tox21.csv │ │ └── toxcast.csv └── source │ ├── __init__.py │ ├── dataset.py │ ├── model.py │ ├── run.py │ ├── trainer.py │ └── utils.py ├── trimnet_quantum ├── dataset │ └── please download dataset from moleculenet.txt └── src │ ├── dataset.py │ ├── model.py │ ├── run.py │ ├── trainer.py │ └── utils.py └── update_versioning.py /.bumpversion.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/yvquanli/TrimNet/HEAD/.bumpversion.cfg -------------------------------------------------------------------------------- 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