LICENSE
README.md
pyproject.toml
molpipeline/__init__.py
molpipeline/error_handling.py
molpipeline/post_prediction.py
molpipeline/py.typed
molpipeline.egg-info/PKG-INFO
molpipeline.egg-info/SOURCES.txt
molpipeline.egg-info/dependency_links.txt
molpipeline.egg-info/requires.txt
molpipeline.egg-info/top_level.txt
molpipeline/abstract_pipeline_elements/__init__.py
molpipeline/abstract_pipeline_elements/core.py
molpipeline/abstract_pipeline_elements/any2mol/__init__.py
molpipeline/abstract_pipeline_elements/any2mol/string2mol.py
molpipeline/abstract_pipeline_elements/mol2any/__init__.py
molpipeline/abstract_pipeline_elements/mol2any/mol2bitvector.py
molpipeline/abstract_pipeline_elements/mol2any/mol2floatvector.py
molpipeline/abstract_pipeline_elements/mol2any/mol2string.py
molpipeline/abstract_pipeline_elements/mol2mol/__init__.py
molpipeline/abstract_pipeline_elements/mol2mol/filter.py
molpipeline/any2mol/__init__.py
molpipeline/any2mol/auto2mol.py
molpipeline/any2mol/bin2mol.py
molpipeline/any2mol/inchi2mol.py
molpipeline/any2mol/sdf2mol.py
molpipeline/any2mol/smiles2mol.py
molpipeline/estimators/__init__.py
molpipeline/estimators/connected_component_clustering.py
molpipeline/estimators/leader_picker_clustering.py
molpipeline/estimators/murcko_scaffold_clustering.py
molpipeline/estimators/nearest_neighbor.py
molpipeline/estimators/similarity_transformation.py
molpipeline/estimators/algorithm/__init__.py
molpipeline/estimators/algorithm/connected_component_clustering.py
molpipeline/estimators/algorithm/union_find.py
molpipeline/estimators/calibration/__init__.py
molpipeline/estimators/calibration/calibrated_classifier.py
molpipeline/estimators/chemprop/__init__.py
molpipeline/estimators/chemprop/abstract.py
molpipeline/estimators/chemprop/component_wrapper.py
molpipeline/estimators/chemprop/lightning_wrapper.py
molpipeline/estimators/chemprop/metric_wrapper.py
molpipeline/estimators/chemprop/models.py
molpipeline/estimators/chemprop/neural_fingerprint.py
molpipeline/estimators/chemprop/featurizer_wrapper/__init__.py
molpipeline/estimators/chemprop/featurizer_wrapper/graph_wrapper.py
molpipeline/experimental/__init__.py
molpipeline/experimental/custom_filter.py
molpipeline/experimental/estimators/__init__.py
molpipeline/experimental/estimators/ensemble/__init__.py
molpipeline/experimental/estimators/ensemble/homogeneous_ensemble.py
molpipeline/experimental/explainability/__init__.py
molpipeline/experimental/explainability/explainer.py
molpipeline/experimental/explainability/explanation.py
molpipeline/experimental/explainability/fingerprint_utils.py
molpipeline/experimental/explainability/visualization/__init__.py
molpipeline/experimental/explainability/visualization/gauss.py
molpipeline/experimental/explainability/visualization/heatmaps.py
molpipeline/experimental/explainability/visualization/utils.py
molpipeline/experimental/explainability/visualization/visualization.py
molpipeline/experimental/model_selection/__init__.py
molpipeline/experimental/model_selection/splitter/__init__.py
molpipeline/experimental/model_selection/splitter/bootstrap_splitter.py
molpipeline/experimental/model_selection/splitter/data_repetition_splitter.py
molpipeline/experimental/model_selection/splitter/group_addition_splitter.py
molpipeline/experimental/model_selection/splitter/group_shuffle_splitter.py
molpipeline/experimental/model_selection/splitter/stratified_regression.py
molpipeline/experimental/model_selection/splitter/time_threshold_splitter.py
molpipeline/experimental/uncertainty/__init__.py
molpipeline/experimental/uncertainty/utils.py
molpipeline/experimental/uncertainty/conformal/__init__.py
molpipeline/experimental/uncertainty/conformal/conformal_base.py
molpipeline/experimental/uncertainty/conformal/conformal_classsifier.py
molpipeline/experimental/uncertainty/conformal/conformal_regressor.py
molpipeline/kernel/__init__.py
molpipeline/kernel/gaussian_process_kernel.py
molpipeline/kernel/tanimoto_functions.py
molpipeline/metrics/__init__.py
molpipeline/metrics/ignore_error_scorer.py
molpipeline/mol2any/__init__.py
molpipeline/mol2any/mol2bin.py
molpipeline/mol2any/mol2bool.py
molpipeline/mol2any/mol2chemprop.py
molpipeline/mol2any/mol2concatinated_vector.py
molpipeline/mol2any/mol2element_count.py
molpipeline/mol2any/mol2inchi.py
molpipeline/mol2any/mol2maccs_key_fingerprint.py
molpipeline/mol2any/mol2morgan_fingerprint.py
molpipeline/mol2any/mol2net_charge.py
molpipeline/mol2any/mol2path_fingerprint.py
molpipeline/mol2any/mol2pharmacophore2d_fingerprint.py
molpipeline/mol2any/mol2rdkit_phys_chem.py
molpipeline/mol2any/mol2smiles.py
molpipeline/mol2mol/__init__.py
molpipeline/mol2mol/filter.py
molpipeline/mol2mol/reaction.py
molpipeline/mol2mol/scaffolds.py
molpipeline/mol2mol/standardization.py
molpipeline/pipeline/__init__.py
molpipeline/pipeline/_molpipeline.py
molpipeline/pipeline/_skl_pipeline.py
molpipeline/predefined_pipelines/__init__.py
molpipeline/predefined_pipelines/baselines.py
molpipeline/utils/__init__.py
molpipeline/utils/comparison.py
molpipeline/utils/json_operations.py
molpipeline/utils/kernel.py
molpipeline/utils/logging.py
molpipeline/utils/matrices.py
molpipeline/utils/molpipeline_types.py
molpipeline/utils/multi_proc.py
molpipeline/utils/subpipeline.py
molpipeline/utils/substructure_handling.py
molpipeline/utils/time_utils.py
molpipeline/utils/type_guards.py
molpipeline/utils/value_checks.py
molpipeline/utils/value_conversions.py
molpipeline/utils/file_loading/__init__.py
molpipeline/utils/file_loading/abc_file_loading.py
molpipeline/utils/file_loading/dvc_file_loading.py
molpipeline/utils/file_loading/url_file_loading.py
test_extras/__init__.py
test_extras/test_chemprop/__init__.py
test_extras/test_chemprop/test_abstract.py
test_extras/test_chemprop/test_chemprop_pipeline.py
test_extras/test_chemprop/test_component_wrapper.py
test_extras/test_chemprop/test_lightning_wrapper.py
test_extras/test_chemprop/test_models.py
test_extras/test_chemprop/test_neural_fingerprint.py
test_extras/test_chemprop/chemprop_test_utils/__init__.py
test_extras/test_chemprop/chemprop_test_utils/compare_models.py
test_extras/test_chemprop/chemprop_test_utils/constant_vars.py
test_extras/test_chemprop/chemprop_test_utils/default_models.py
test_extras/test_chemprop/chemprop_test_utils/randomization.py
test_extras/test_file_loading/__init__.py
test_extras/test_file_loading/test_dvc_file_loading.py
test_extras/test_file_loading/test_url_loading.py
test_extras/test_utils/__init__.py
test_extras/test_utils/test_json_operations.py
test_notebooks/__init__.py
test_notebooks/test_notebooks.py
tests/test_init.py
tests/test_pipeline.py
tests/test_elements/__init__.py
tests/test_elements/test_error_handling.py
tests/test_elements/test_post_prediction.py
tests/test_elements/test_any2mol/__init__.py
tests/test_elements/test_any2mol/test_auto2mol.py
tests/test_elements/test_any2mol/test_bin2mol.py
tests/test_elements/test_any2mol/test_sdf2mol.py
tests/test_elements/test_any2mol/test_smiles2mol.py
tests/test_elements/test_mol2any/__init__.py
tests/test_elements/test_mol2any/test_mol2bin.py
tests/test_elements/test_mol2any/test_mol2bool.py
tests/test_elements/test_mol2any/test_mol2concatenated.py
tests/test_elements/test_mol2any/test_mol2element_count.py
tests/test_elements/test_mol2any/test_mol2inchi.py
tests/test_elements/test_mol2any/test_mol2maccs_key_fingerprint.py
tests/test_elements/test_mol2any/test_mol2morgan_fingerprint.py
tests/test_elements/test_mol2any/test_mol2net_charge.py
tests/test_elements/test_mol2any/test_mol2path_fingerprint.py
tests/test_elements/test_mol2any/test_mol2pharmacophore2d_fingerprint.py
tests/test_elements/test_mol2any/test_mol2rdkit_phys_chem.py
tests/test_elements/test_mol2mol/__init__.py
tests/test_elements/test_mol2mol/test_mol2mol_filter.py
tests/test_elements/test_mol2mol/test_mol2mol_standardization.py
tests/test_elements/test_mol2mol/test_mol2scaffold.py
tests/test_estimators/__init__.py
tests/test_estimators/test_connected_component_clustering.py
tests/test_estimators/test_leader_picker_clustering.py
tests/test_estimators/test_murcko_scaffold_clustering.py
tests/test_estimators/test_nearest_neighbors.py
tests/test_estimators/test_similarity_transformation.py
tests/test_estimators/test_algorithm/__init__.py
tests/test_estimators/test_algorithm/test_connected_component_clustering.py
tests/test_estimators/test_algorithm/test_union_find.py
tests/test_estimators/test_calibrated/__init__.py
tests/test_estimators/test_calibrated/test_calibrated_classifier.py
tests/test_experimental/__init__.py
tests/test_experimental/test_custom_filter.py
tests/test_experimental/test_estimators/__init__.py
tests/test_experimental/test_estimators/test_ensemble/__init__.py
tests/test_experimental/test_estimators/test_ensemble/test_homogeneous_ensemble.py
tests/test_experimental/test_explainability/__init__.py
tests/test_experimental/test_explainability/test_shap_explainers.py
tests/test_experimental/test_explainability/utils.py
tests/test_experimental/test_explainability/test_visualization/__init__.py
tests/test_experimental/test_explainability/test_visualization/test_gaussian_grid.py
tests/test_experimental/test_explainability/test_visualization/test_visualization.py
tests/test_experimental/test_model_selection/__init__.py
tests/test_experimental/test_model_selection/test_splitter/__init__.py
tests/test_experimental/test_model_selection/test_splitter/test_add_one_group_split.py
tests/test_experimental/test_model_selection/test_splitter/test_bootstrap_splitter.py
tests/test_experimental/test_model_selection/test_splitter/test_data_repetition_splitter.py
tests/test_experimental/test_model_selection/test_splitter/test_group_shuffle_splitter.py
tests/test_experimental/test_model_selection/test_splitter/test_stratified_regression_kfold.py
tests/test_experimental/test_model_selection/test_splitter/test_time_threshold_splitter.py
tests/test_experimental/test_uncertainty/__init__.py
tests/test_experimental/test_uncertainty/test_conformal/__init__.py
tests/test_experimental/test_uncertainty/test_conformal/test_conformal.py
tests/test_experimental/test_uncertainty/test_conformal/test_conformal_regressor.py
tests/test_kernels/__init__.py
tests/test_kernels/test_gaussian_process_kernel.py
tests/test_kernels/test_tanimoto_functions.py
tests/test_metrics/__init__.py
tests/test_metrics/test_ignore_error_scorer.py
tests/test_predefined_pipelines/__init__.py
tests/test_predefined_pipelines/test_baselines.py
tests/test_utils/__init__.py
tests/test_utils/test_comparison.py
tests/test_utils/test_json_operations.py
tests/test_utils/test_logging.py
tests/test_utils/test_subpipeline.py
tests/test_utils/test_time_utils.py
tests/utils/__init__.py
tests/utils/default_models.py
tests/utils/execution_count.py
tests/utils/fingerprints.py
tests/utils/logging.py
tests/utils/mock_element.py
tests/utils/mock_estimators.py
tests/utils/mol_identity_checks.py