LICENSE
README.md
pyproject.toml
src/hedgehog/__init__.py
src/hedgehog/main.py
src/hedgehog/pipeline.py
src/hedgehog.egg-info/PKG-INFO
src/hedgehog.egg-info/SOURCES.txt
src/hedgehog.egg-info/dependency_links.txt
src/hedgehog.egg-info/entry_points.txt
src/hedgehog.egg-info/requires.txt
src/hedgehog.egg-info/top_level.txt
src/hedgehog/_compat/__init__.py
src/hedgehog/configs/__init__.py
src/hedgehog/configs/config.yml
src/hedgehog/configs/config_descriptors.yml
src/hedgehog/configs/config_docking.yml
src/hedgehog/configs/config_docking_filters.yml
src/hedgehog/configs/config_mol_prep.yml
src/hedgehog/configs/config_moleval.yml
src/hedgehog/configs/config_structFilters.yml
src/hedgehog/configs/config_synthesis.yml
src/hedgehog/configs/logger.py
src/hedgehog/reporting/__init__.py
src/hedgehog/reporting/moleval_metrics.py
src/hedgehog/reporting/plots.py
src/hedgehog/reporting/report_generator.py
src/hedgehog/reporting/templates/report.html
src/hedgehog/setup/__init__.py
src/hedgehog/setup/_aizynthfinder.py
src/hedgehog/setup/_download.py
src/hedgehog/setup/_gnina.py
src/hedgehog/setup/_rascore.py
src/hedgehog/setup/_shepherd_worker.py
src/hedgehog/stages/__init__.py
src/hedgehog/stages/descriptors/__init__.py
src/hedgehog/stages/descriptors/main.py
src/hedgehog/stages/descriptors/utils.py
src/hedgehog/stages/docking/__init__.py
src/hedgehog/stages/docking/main.py
src/hedgehog/stages/docking/utils.py
src/hedgehog/stages/dockingFilters/__init__.py
src/hedgehog/stages/dockingFilters/main.py
src/hedgehog/stages/dockingFilters/utils.py
src/hedgehog/stages/molPrep/__init__.py
src/hedgehog/stages/molPrep/main.py
src/hedgehog/stages/molPrep/utils.py
src/hedgehog/stages/structFilters/__init__.py
src/hedgehog/stages/structFilters/main.py
src/hedgehog/stages/structFilters/utils.py
src/hedgehog/stages/synthesis/__init__.py
src/hedgehog/stages/synthesis/logging.yml
src/hedgehog/stages/synthesis/main.py
src/hedgehog/stages/synthesis/utils.py
src/hedgehog/tui_backend/__init__.py
src/hedgehog/tui_backend/__main__.py
src/hedgehog/tui_backend/server.py
src/hedgehog/tui_backend/validators.py
src/hedgehog/tui_backend/handlers/__init__.py
src/hedgehog/tui_backend/handlers/config.py
src/hedgehog/tui_backend/handlers/files.py
src/hedgehog/tui_backend/handlers/history.py
src/hedgehog/tui_backend/handlers/pipeline.py
src/hedgehog/tui_backend/handlers/validation.py
src/hedgehog/utils/__init__.py
src/hedgehog/utils/data_prep.py
src/hedgehog/utils/datamol_import.py
src/hedgehog/utils/input_paths.py
src/hedgehog/utils/mce18.py
src/hedgehog/utils/mol_index.py
src/hedgehog/utils/parallel.py
src/hedgehog/vendor/__init__.py
src/hedgehog/vendor/moleval/__init__.py
src/hedgehog/vendor/moleval/utils.py
src/hedgehog/vendor/moleval/metrics/__init__.py
src/hedgehog/vendor/moleval/metrics/chemistry_filters.py
src/hedgehog/vendor/moleval/metrics/ifg.py
src/hedgehog/vendor/moleval/metrics/mcf.csv
src/hedgehog/vendor/moleval/metrics/metrics.py
src/hedgehog/vendor/moleval/metrics/metrics_utils.py
src/hedgehog/vendor/moleval/metrics/score_metrics.py
src/hedgehog/vendor/moleval/metrics/wehi_pains.csv
src/hedgehog/vendor/moleval/metrics/NP_Score/__init__.py
src/hedgehog/vendor/moleval/metrics/NP_Score/npscorer.py
src/hedgehog/vendor/moleval/metrics/NP_Score/publicnp.model.gz
src/hedgehog/vendor/moleval/metrics/SA_Score/UnitTestSAScore.py
src/hedgehog/vendor/moleval/metrics/SA_Score/__init__.py
src/hedgehog/vendor/moleval/metrics/SA_Score/fpscores.pkl.gz
src/hedgehog/vendor/moleval/metrics/SA_Score/sascorer.py
src/hedgehog/vendor/moleval/metrics/fcd_torch/ChemNet_v0.13_pretrained.pt
src/hedgehog/vendor/moleval/metrics/fcd_torch/__init__.py
src/hedgehog/vendor/moleval/metrics/fcd_torch/fcd.py
src/hedgehog/vendor/moleval/metrics/fcd_torch/keras2pytorch.py
src/hedgehog/vendor/moleval/metrics/fcd_torch/test.py
src/hedgehog/vendor/moleval/metrics/fcd_torch/torch_layers.py
src/hedgehog/vendor/moleval/metrics/fcd_torch/utils.py
src/hedgehog/vendor/moleval/metrics/quality_filters/__init__.py
src/hedgehog/vendor/moleval/metrics/quality_filters/alert_collection.csv
src/hedgehog/vendor/moleval/metrics/quality_filters/guacamol_rules.json
src/hedgehog/vendor/moleval/metrics/quality_filters/rd_filters.py
src/hedgehog/vendor/moleval/molvs/__init__.py
src/hedgehog/vendor/moleval/molvs/charge.py
src/hedgehog/vendor/moleval/molvs/cli.py
src/hedgehog/vendor/moleval/molvs/errors.py
src/hedgehog/vendor/moleval/molvs/fragment.py
src/hedgehog/vendor/moleval/molvs/metal.py
src/hedgehog/vendor/moleval/molvs/normalize.py
src/hedgehog/vendor/moleval/molvs/resonance.py
src/hedgehog/vendor/moleval/molvs/standardize.py
src/hedgehog/vendor/moleval/molvs/tautomer.py
src/hedgehog/vendor/moleval/molvs/utils.py
src/hedgehog/vendor/moleval/molvs/validate.py
src/hedgehog/vendor/moleval/molvs/validations.py
src/hedgehog/workers/__init__.py
src/hedgehog/workers/rascore_worker.py
src/hedgehog/workers/shepherd_worker.py
tests/test_data_prep.py
tests/test_descriptors.py
tests/test_docking.py
tests/test_docking_filters.py
tests/test_logger.py
tests/test_main.py
tests/test_mce18.py
tests/test_mol_index.py
tests/test_mol_prep.py
tests/test_moleval_metrics.py
tests/test_parallel.py
tests/test_parallel_map_progress.py
tests/test_pipeline.py
tests/test_reporting.py
tests/test_setup_aizynthfinder.py
tests/test_setup_download.py
tests/test_setup_gnina.py
tests/test_setup_rascore.py
tests/test_setup_shepherd_worker.py
tests/test_struct_filters.py
tests/test_structfilters_flags.py
tests/test_structfilters_inmemory_combine.py
tests/test_structfilters_prepare_once.py
tests/test_synthesis.py
tests/test_tui_backend.py