├── .github ├── CODEOWNERS ├── CODE_OF_CONDUCT.md ├── PULL_REQUEST_TEMPLATE.md └── workflows │ ├── code-check.yml │ ├── doc.yml │ ├── release.yml │ └── test.yml ├── .gitignore ├── LICENSE ├── README.md ├── docs ├── api │ ├── lohi.md │ ├── plot.md │ ├── simpd.md │ ├── splito.md │ └── utils.md ├── assets │ └── css │ │ └── custom-splito.css ├── images │ ├── lo_splitter.png │ ├── logo-black.svg │ └── logo-white.svg ├── index.md └── tutorials │ ├── Lo_splitter.ipynb │ ├── MOOD_Protocol.ipynb │ ├── MPO_Splitters.ipynb │ ├── Other_Splitters.ipynb │ ├── Structure_based_Splitters.ipynb │ ├── The_Basics.ipynb │ └── utils.py ├── env.yml ├── mkdocs.yml ├── pyproject.toml ├── splito ├── __init__.py ├── _distance_split_base.py ├── _distribution_split.py ├── _kmeans_split.py ├── _max_dissimilarity_split.py ├── _min_max_split.py ├── _molecular_weight.py ├── _mood_split.py ├── _perimeter_split.py ├── _scaffold_split.py ├── _split.py ├── lohi │ ├── __init__.py │ └── _lo.py ├── plot.py ├── simpd │ ├── __init__.py │ ├── callbacks.py │ ├── clusters.py │ ├── descriptors.py │ ├── distance.py │ ├── ga.py │ ├── preprocess.py │ ├── problem.py │ ├── simpd.py │ └── splitter.py └── utils.py └── tests ├── conftest.py ├── test_distribution_split.py ├── test_kmeans_split.py ├── test_lo.py ├── test_max_dissimilarity_split.py ├── test_min_max_split.py ├── test_mood_split.py ├── test_mw_split.py ├── test_perimeter_split.py ├── test_scaffold_split.py ├── test_simpd.py └── test_split.py /.github/CODEOWNERS: -------------------------------------------------------------------------------- 1 | * @cwognum 2 | -------------------------------------------------------------------------------- /.github/CODE_OF_CONDUCT.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/datamol-io/splito/HEAD/.github/CODE_OF_CONDUCT.md -------------------------------------------------------------------------------- /.github/PULL_REQUEST_TEMPLATE.md: 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