├── .github ├── dependabot.yml └── workflows │ ├── CI.yaml │ └── publish-to-pypi.yml ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── .ruff.toml ├── LICENSE ├── MANIFEST.in ├── README.rst ├── WaterNetworkAnalysis ├── WaterNetworkAnalysis.py └── __init__.py ├── docs ├── Makefile ├── make.bat └── source │ ├── PyMOLplugin.rst │ ├── WaterNetworkAnalysis.rst │ ├── conf.py │ ├── examples.rst │ ├── figs │ ├── Results.png │ ├── Scheme.png │ └── WaterTypes.png │ ├── index.rst │ ├── installation.rst │ └── quickstart.rst ├── pyproject.toml ├── requirements ├── requirements-RTD.txt ├── requirements-test.txt └── requirements.txt └── tests ├── __init__.py ├── data ├── 3t74.pdb ├── MSR_HDBSCAN.dat ├── MSR_HDBSCAN_Type.dat ├── testalignedtrj.pdb ├── testalignedtrj.xtc ├── testtopgromacs.tpr └── testtrjgromacs.xtc └── test_WaterNetworkAnalysis.py /.github/dependabot.yml: -------------------------------------------------------------------------------- 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