README.md
pyproject.toml
setup.cfg
HalogenGroups/__init__.py
PFASGroups/ComponentsSolverModel.py
PFASGroups/HalogenGroupModel.py
PFASGroups/PFASDefinitionModel.py
PFASGroups/PFASEmbeddings.py
PFASGroups/__init__.py
PFASGroups/cli.py
PFASGroups/core.py
PFASGroups/draw_mols.py
PFASGroups/embeddings.py
PFASGroups/fragmentation.py
PFASGroups/generate_homologues.py
PFASGroups/generate_mol.py
PFASGroups/generate_paper_figures.py
PFASGroups/getter.py
PFASGroups/homologue_series.py
PFASGroups/parser.py
PFASGroups/prioritise.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/Halogen_groups_smarts.json
PFASGroups/data/PFAS_definitions_smarts.json
PFASGroups/data/component_smarts.json
PFASGroups/data/component_smarts_halogens.json
PFASGroups/data/diatomic_bonds_dict.json
tests/test_bde_resistance.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_fingerprints_vs_txppfas.py
tests/test_fraction_analysis.py
tests/test_generate_homologues.py
tests/test_halogen_groups_smarts.py
tests/test_linker_smarts.py
tests/test_metrics.py
tests/test_metrics_detailed.py
tests/test_n_spacer_ring_size.py
tests/test_pfasstructv5.py
tests/test_prioritise.py
tests/test_readme_and_docs_examples.py
tests/test_results_fingerprint.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_summary.py
tests/test_telomer_validation.py