CONTRIBUTING_STYLE.md
LICENSE
MANIFEST.in
README.md
package.md
pyproject.toml
notebooks/01_curation_and_the_functional_api.ipynb
notebooks/02_representation_and_chemical_space.ipynb
notebooks/03_modeling_validation_and_applicability.ipynb
notebooks/04_sar_explainability_and_reporting.ipynb
notebooks/05_classification_calibration_and_deployment.ipynb
notebooks/README.md
qsarkit/__init__.py
qsarkit/py.typed
qsarkit/applicability/__init__.py
qsarkit/applicability/_analyzer.py
qsarkit/applicability/_domains.py
qsarkit/base/__init__.py
qsarkit/base/exceptions.py
qsarkit/base/optional_deps.py
qsarkit/base/transformer.py
qsarkit/chemistry/__init__.py
qsarkit/chemistry/fragments/__init__.py
qsarkit/chemistry/fragments/_core_extractor.py
qsarkit/chemistry/fragments/_remover.py
qsarkit/chemistry/glycans/__init__.py
qsarkit/chemistry/glycans/_descriptors.py
qsarkit/chemistry/glycans/_detector.py
qsarkit/chemistry/glycans/_remover.py
qsarkit/chemistry/graph/__init__.py
qsarkit/chemistry/graph/_graph.py
qsarkit/chemistry/standardization/__init__.py
qsarkit/chemistry/standardization/_standardizer.py
qsarkit/chemspace/__init__.py
qsarkit/chemspace/_analyzers.py
qsarkit/chemspace/_fingerprints.py
qsarkit/cluster/__init__.py
qsarkit/cluster/_butina.py
qsarkit/cluster/_pickers.py
qsarkit/data_quality/__init__.py
qsarkit/data_quality/_duplicates.py
qsarkit/data_quality/_pipeline.py
qsarkit/data_quality/_validators.py
qsarkit/explainability/__init__.py
qsarkit/explainability/_atom_maps.py
qsarkit/explainability/_atomic.py
qsarkit/explainability/_importance.py
qsarkit/feature_selection/__init__.py
qsarkit/feature_selection/_boruta.py
qsarkit/feature_selection/_correlation.py
qsarkit/feature_selection/_mutual_info.py
qsarkit/feature_selection/_rfe.py
qsarkit/feature_selection/_variance.py
qsarkit/functional/__init__.py
qsarkit/functional/_core.py
qsarkit/functional/_model_steps.py
qsarkit/functional/_steps.py
qsarkit/functional/_viz.py
qsarkit/metrics/__init__.py
qsarkit/metrics/_calibration.py
qsarkit/metrics/_classification.py
qsarkit/metrics/_common.py
qsarkit/metrics/_regression.py
qsarkit/metrics/_reports.py
qsarkit/metrics/_thresholds.py
qsarkit/model_selection/__init__.py
qsarkit/model_selection/_search.py
qsarkit/model_selection/_splitters.py
qsarkit/models/__init__.py
qsarkit/models/_baseline.py
qsarkit/models/_consensus.py
qsarkit/models/_facades.py
qsarkit/models/_gaussian_process.py
qsarkit/models/_neural_network.py
qsarkit/models/_pls.py
qsarkit/models/_random_forest.py
qsarkit/models/_svm.py
qsarkit/models/_tanimoto_kernel.py
qsarkit/neighbors/__init__.py
qsarkit/neighbors/_distance.py
qsarkit/neighbors/_knn.py
qsarkit/neighbors/_search.py
qsarkit/persistence/__init__.py
qsarkit/persistence/_bundle.py
qsarkit/persistence/_metadata.py
qsarkit/reporting/__init__.py
qsarkit/reporting/_plots.py
qsarkit/reporting/_report.py
qsarkit/representation/__init__.py
qsarkit/representation/descriptors/_3d.py
qsarkit/representation/descriptors/__init__.py
qsarkit/representation/descriptors/_base.py
qsarkit/representation/descriptors/_calculator.py
qsarkit/representation/descriptors/_constitutional.py
qsarkit/representation/descriptors/_fragments.py
qsarkit/representation/descriptors/_lipinski.py
qsarkit/representation/descriptors/_physicochemical.py
qsarkit/representation/descriptors/_rdkit_descriptors.py
qsarkit/representation/embeddings/__init__.py
qsarkit/representation/embeddings/_chemberta.py
qsarkit/representation/embeddings/_hf_base.py
qsarkit/representation/fingerprints/__init__.py
qsarkit/representation/fingerprints/_atompair.py
qsarkit/representation/fingerprints/_avalon.py
qsarkit/representation/fingerprints/_base.py
qsarkit/representation/fingerprints/_combiner.py
qsarkit/representation/fingerprints/_maccs.py
qsarkit/representation/fingerprints/_mhfp.py
qsarkit/representation/fingerprints/_morgan.py
qsarkit/representation/fingerprints/_pharmacophore.py
qsarkit/representation/fingerprints/_rdkit.py
qsarkit/representation/mol2vec/__init__.py
qsarkit/representation/mol2vec/_mol2vec.py
qsarkit/sar/__init__.py
qsarkit/sar/_cliffs.py
qsarkit/sar/_mmp.py
qsarkit/sar/_rgroup.py
qsarkit/transform/__init__.py
qsarkit/transform/_transforms.py
qsarkit/uncertainty/__init__.py
qsarkit/uncertainty/_calibration.py
qsarkit/uncertainty/_conformal.py
qsarkit/uncertainty/_estimators.py
qsarkit/utils/__init__.py
qsarkit/utils/constants.py
qsarkit/utils/io.py
qsarkit/utils/logging.py
qsarkit/utils/validation.py
qsarkit/validation/__init__.py
qsarkit/validation/_cross_validation.py
qsarkit/validation/_robustness.py
qsarkit/validation/_scoring.py
qsarkit_learn.egg-info/PKG-INFO
qsarkit_learn.egg-info/SOURCES.txt
qsarkit_learn.egg-info/dependency_links.txt
qsarkit_learn.egg-info/requires.txt
qsarkit_learn.egg-info/top_level.txt
tests/conftest.py
tests/api/test_estimator_contract.py
tests/applicability/test_domains.py
tests/chemistry/test_fragments.py
tests/chemistry/test_glycans.py
tests/chemistry/test_standardization.py
tests/chemspace/test_analyzers.py
tests/chemspace/test_chemspace.py
tests/cluster/test_cluster.py
tests/data_quality/test_data_quality.py
tests/docs/conftest.py
tests/docs/test_doctest_checker.py
tests/docs/test_documentation_examples.py
tests/docs/test_notebooks.py
tests/docs/test_published_site.py
tests/docs/test_readme.py
tests/explainability/test_atom_maps.py
tests/explainability/test_explainability.py
tests/feature_selection/test_feature_selection.py
tests/functional/test_model_steps.py
tests/functional/test_molecules_input.py
tests/functional/test_pipe.py
tests/functional/test_viz.py
tests/metrics/test_calibration.py
tests/metrics/test_classification.py
tests/metrics/test_common.py
tests/metrics/test_regression.py
tests/metrics/test_reports.py
tests/metrics/test_thresholds.py
tests/model_selection/test_splitters.py
tests/models/test_custom_estimators.py
tests/models/test_models.py
tests/neighbors/test_distance.py
tests/neighbors/test_knn.py
tests/persistence/test_persistence.py
tests/reporting/test_reporting.py
tests/representation/test_representation.py
tests/sar/conftest.py
tests/sar/test_cliffs.py
tests/sar/test_mmp.py
tests/sar/test_rgroup.py
tests/transform/test_transforms.py
tests/uncertainty/test_uncertainty.py
tests/utils/test_io_edge_cases.py
tests/utils/test_utils.py
tests/validation/test_cross_validation.py
tests/validation/test_robustness.py
tests/validation/test_scoring.py
typings/rdkit/Avalon.pyi
typings/rdkit/DataStructs.pyi
typings/rdkit/RDLogger.pyi
typings/rdkit/SimDivFilters.pyi
typings/rdkit/__init__.pyi
typings/rdkit/Chem/AllChem.pyi
typings/rdkit/Chem/BRICS.pyi
typings/rdkit/Chem/Crippen.pyi
typings/rdkit/Chem/Descriptors.pyi
typings/rdkit/Chem/Draw.pyi
typings/rdkit/Chem/EnumerateStereoisomers.pyi
typings/rdkit/Chem/FilterCatalog.pyi
typings/rdkit/Chem/Fragments.pyi
typings/rdkit/Chem/GraphDescriptors.pyi
typings/rdkit/Chem/Lipinski.pyi
typings/rdkit/Chem/MACCSkeys.pyi
typings/rdkit/Chem/Pharm2D.pyi
typings/rdkit/Chem/QED.pyi
typings/rdkit/Chem/Recap.pyi
typings/rdkit/Chem/__init__.pyi
typings/rdkit/Chem/inchi.pyi
typings/rdkit/Chem/rdChemReactions.pyi
typings/rdkit/Chem/rdDetermineBonds.pyi
typings/rdkit/Chem/rdDistGeom.pyi
typings/rdkit/Chem/rdFMCS.pyi
typings/rdkit/Chem/rdFingerprintGenerator.pyi
typings/rdkit/Chem/rdForceFieldHelpers.pyi
typings/rdkit/Chem/rdFreeSASA.pyi
typings/rdkit/Chem/rdMHFPFingerprint.pyi
typings/rdkit/Chem/rdMolAlign.pyi
typings/rdkit/Chem/rdMolDescriptors.pyi
typings/rdkit/Chem/rdMolTransforms.pyi
typings/rdkit/Chem/rdPartialCharges.pyi
typings/rdkit/Chem/rdRGroupDecomposition.pyi
typings/rdkit/Chem/rdmolops.pyi
typings/rdkit/Chem/MolStandardize/__init__.pyi
typings/rdkit/Chem/MolStandardize/rdMolStandardize.pyi
typings/rdkit/Chem/Scaffolds/MurckoScaffold.pyi
typings/rdkit/Chem/Scaffolds/__init__.pyi
typings/rdkit/ML/__init__.pyi