├── .bumpversion.cfg ├── .flake8 ├── .github └── workflows │ ├── release.yml │ └── tests.yml ├── .gitignore ├── .readthedocs.yml ├── .vscode └── settings.json ├── CONTRIBUTING.rst ├── LICENSE ├── Legal.txt ├── MANIFEST.in ├── README.md ├── docs ├── Makefile └── source │ ├── conf.py │ ├── index.rst │ ├── installation.rst │ └── usage.rst ├── examples ├── comparisons.ipynb ├── figures │ ├── 1d_2d_pers_diagrams.png │ ├── 1d_2d_pers_images.png │ └── str_m4_o1_o1_acs_sym.10.png └── files │ └── mof_structs │ └── str_m4_o1_o1_acs_sym.10.cif ├── pyproject.toml ├── setup.cfg ├── setup.py ├── src └── moleculetda │ ├── __init__.py │ ├── cli.py │ ├── construct_pd.py │ ├── io.py │ ├── metrics.py │ ├── plotting.py │ ├── read_file.py │ ├── structure_to_vectorization.py │ ├── vectorize_pds.py │ └── version.py ├── tests ├── __init__.py ├── conftest.py ├── regtest.py ├── test_files │ ├── HKUST-1-La.cif │ ├── HKUST-1.cif │ └── str_m4_o1_o1_acs_sym.10.cif └── test_version.py └── tox.ini /.bumpversion.cfg: 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