├── .github └── workflows │ └── pylint.yml ├── .gitignore ├── README.md ├── conda-environment.yml ├── docs ├── Makefile ├── conf.py ├── index.rst └── make.bat ├── examples ├── README.md ├── Tautomers_and_Protomers_tutorial.ipynb ├── example_data │ ├── alert_collection.csv │ └── segment_1.smi ├── example_models │ └── chemistry │ │ └── attentive_fp_model_params.pt └── smartcadd-tutorial.ipynb ├── logo.jpeg ├── pyproject.toml ├── smartcadd ├── __init__.py ├── data.py ├── dataset.py ├── filters.py ├── model_wrappers.py ├── modules.py ├── pipeline.py └── utils.py └── tests ├── __init__.py ├── test_data.py ├── test_filters.py └── test_pipeline.py /.github/workflows/pylint.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SMU-CATCO/SmartCADD/HEAD/.github/workflows/pylint.yml -------------------------------------------------------------------------------- /.gitignore: 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