README.md
pyproject.toml
setup.cfg
PFASgroups/ComponentsSolverModel.py
PFASgroups/PFASDefinitionModel.py
PFASgroups/PFASGroupModel.py
PFASgroups/__init__.py
PFASgroups/cli.py
PFASgroups/core.py
PFASgroups/draw_mols.py
PFASgroups/fingerprints.py
PFASgroups/fragmentation.py
PFASgroups/generate_homologues.py
PFASgroups/generate_mol.py
PFASgroups/generate_paper_figures.py
PFASgroups/getter.py
PFASgroups/parser.py
PFASgroups/results_model.py
PFASgroups.egg-info/PKG-INFO
PFASgroups.egg-info/SOURCES.txt
PFASgroups.egg-info/dependency_links.txt
PFASgroups.egg-info/entry_points.txt
PFASgroups.egg-info/requires.txt
PFASgroups.egg-info/top_level.txt
PFASgroups/data/PFAS_definitions_smarts.json
PFASgroups/data/PFAS_groups_smarts.json
PFASgroups/data/component_smarts.json
tests/test_PFASgroups_smarts.py
tests/test_component_fractions.py
tests/test_component_ratios.py
tests/test_comprehensive_metrics.py
tests/test_database_integration.py
tests/test_definition_comparison.py
tests/test_fraction_analysis.py
tests/test_linker_smarts.py
tests/test_metrics.py
tests/test_metrics_detailed.py
tests/test_results_model.py
tests/test_results_sql.py
tests/test_run_groups_definitions_tests.py
tests/test_smarts_atom_count.py
tests/test_smarts_matching.py
tests/test_smarts_precompute.py
tests/test_telomer_validation.py