├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ ├── feature_request.md │ └── question.md ├── PULL_REQUEST_TEMPLATE │ ├── bugfix.md │ └── new_feature.md └── workflows │ ├── ci.yml │ ├── coverage_helper.py │ ├── gen_docs.yml │ ├── publish_packages.yml │ ├── reproduce_paper.yml │ └── update_joss_branch.yml ├── .gitignore ├── CITATION.cff ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── astartes ├── __init__.py ├── main.py ├── molecules.py ├── samplers │ ├── __init__.py │ ├── abstract_sampler.py │ ├── extrapolation │ │ ├── __init__.py │ │ ├── dbscan.py │ │ ├── kmeans.py │ │ ├── molecular_weight.py │ │ ├── optisim.py │ │ ├── scaffold.py │ │ ├── sphere_exclusion.py │ │ ├── target_property.py │ │ └── time_based.py │ └── interpolation │ │ ├── __init__.py │ │ ├── kennardstone.py │ │ ├── random_split.py │ │ └── spxy.py └── utils │ ├── __init__.py │ ├── aimsim_featurizer.py │ ├── array_type_helpers.py │ ├── exceptions.py │ ├── fast_kennard_stone.py │ ├── sampler_factory.py │ ├── user_utils.py │ └── warnings.py ├── astartes_logo.png ├── astartes_logo.svg ├── docs ├── .nojekyll ├── Makefile ├── _images │ └── astartes_logo.png ├── _sources │ ├── astartes.interfaces.rst.txt │ ├── astartes.rst.txt │ ├── astartes.samplers.rst.txt │ ├── index.rst.txt │ └── modules.rst.txt ├── _static │ ├── basic.css │ ├── css │ │ ├── badge_only.css │ │ ├── fonts │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ ├── fontawesome-webfont.eot │ │ │ ├── fontawesome-webfont.svg │ │ │ ├── fontawesome-webfont.ttf │ │ │ ├── fontawesome-webfont.woff │ │ │ ├── fontawesome-webfont.woff2 │ │ │ ├── lato-bold-italic.woff │ │ │ ├── lato-bold-italic.woff2 │ │ │ ├── lato-bold.woff │ │ │ ├── lato-bold.woff2 │ │ │ ├── lato-normal-italic.woff │ │ │ ├── lato-normal-italic.woff2 │ │ │ ├── lato-normal.woff │ │ │ └── lato-normal.woff2 │ │ └── theme.css │ ├── doctools.js │ ├── documentation_options.js │ ├── file.png │ ├── jquery-3.5.1.js │ ├── jquery.js │ ├── js │ │ ├── badge_only.js │ │ ├── html5shiv-printshiv.min.js │ │ ├── html5shiv.min.js │ │ └── theme.js │ ├── language_data.js │ ├── minus.png │ ├── plus.png │ ├── pygments.css │ ├── searchtools.js │ ├── underscore-1.13.1.js │ └── underscore.js ├── conf.py ├── index.rst └── make.bat ├── examples ├── README.md ├── barrier_prediction_with_RDB7 │ ├── RDB7_barrier_prediction_example.ipynb │ └── ccsdtf12_dz.csv ├── mlpds_2023_astartes_demonstration │ ├── iupac_and_boiling.csv │ ├── mlpds_2023_demo.ipynb │ ├── random.png │ ├── sphere_exclusion.png │ └── spxy.png ├── morais_lima_martin_sampling │ └── mlm_sampler.ipynb ├── reproduce_paper_splits │ ├── QM9_make_splits.ipynb │ ├── QM9_splits │ │ ├── QM9_splits_kmeans.pkl │ │ ├── QM9_splits_random.pkl │ │ └── QM9_splits_scaffold.pkl │ ├── RDB7_make_splits.ipynb │ ├── RDB7_splits │ │ ├── RDB7_splits_kmeans.pkl │ │ ├── RDB7_splits_random.pkl │ │ └── RDB7_splits_scaffold.pkl │ ├── ccsdtf12_dz.csv │ ├── qm9.csv │ └── validate_splits.py ├── split_comparisons │ ├── burger-king-menu.csv │ └── split_comparisons.ipynb └── train_val_test_split_sklearn_example │ └── train_val_test_split_example.ipynb ├── pyproject.toml ├── sklearn_to_astartes.md └── test ├── __init__.py ├── data └── qm9_smiles.txt ├── functional ├── __init__.py ├── test_astartes.py └── test_molecules.py ├── regression ├── __init__.py ├── reference_splits │ ├── dbscan_reference.pkl │ ├── kennard_stone_reference.pkl │ ├── kmeans-v1.2.2_reference.pkl │ ├── kmeans-v1.3_reference.pkl │ ├── optisim_reference.pkl │ ├── random_reference.pkl │ ├── sphere_exclusion_reference.pkl │ ├── spxy_reference.pkl │ └── time_based_reference.pkl └── test_regression.py └── unit ├── __init__.py ├── samplers ├── __init__.py ├── extrapolative │ ├── __init__.py │ ├── test_DBSCAN.py │ ├── test_Scaffold.py │ ├── test_kmeans.py │ ├── test_molecular_weight.py │ ├── test_optisim.py │ ├── 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