LICENSE
README.md
pyproject.toml
requirements.txt
requirements_chemprop.txt
requirements_notebooks.txt
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/chemprop/__init__.py
molpipeline/estimators/chemprop/abstract.py
molpipeline/estimators/chemprop/component_wrapper.py
molpipeline/estimators/chemprop/lightning_wrapper.py
molpipeline/estimators/chemprop/loss_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/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/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/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/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/utils/__init__.py
molpipeline/utils/comparison.py
molpipeline/utils/json_operations.py
molpipeline/utils/json_operations_torch.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/value_checks.py
molpipeline/utils/value_conversions.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_notebooks/__init__.py
test_extras/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_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_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_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_experimental/__init__.py
tests/test_experimental/test_custom_filter.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_metrics/__init__.py
tests/test_metrics/test_ignore_error_scorer.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/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