tests/rdkit/test_scripts.py

• PatternLibraryTests · class · L44-L90 — class PatternLibraryTests(unittest.TestCase)
• test_every_shipped_smarts_pattern_compiles · method · L45-L53 — def test_every_shipped_smarts_pattern_compiles(self) -> None: # Chem.MolFromSmarts returns None rather than raising, so a typo would # silently disable the pattern.
• test_the_documented_libraries_are_all_present_and_non_empty · method · L55-L62 — def test_the_documented_libraries_are_all_present_and_non_empty(self) -> None
• test_representative_patterns_match_the_chemistry_they_name · method · L64-L83 — def test_representative_patterns_match_the_chemistry_they_name(self) -> None
• test_a_pattern_does_not_match_a_molecule_that_lacks_it · method · L85-L90 — def test_a_pattern_does_not_match_a_molecule_that_lacks_it(self) -> None
• QueryTests · class · L93-L102 — class QueryTests(unittest.TestCase)
• test_a_smarts_string_is_compiled · method · L94-L95 — def test_a_smarts_string_is_compiled(self) -> None
• test_a_plain_smiles_string_is_accepted_as_a_fallback · method · L97-L99 — def test_a_plain_smiles_string_is_accepted_as_a_fallback(self) -> None: # SMARTS first, SMILES second -- so a user can paste either.
• test_an_uninterpretable_pattern_is_refused · method · L101-L102 — def test_an_uninterpretable_pattern_is_refused(self) -> None
• FilterTests · class · L105-L177 — class FilterTests(unittest.TestCase)
• setUp · method · L108-L115 — def setUp(self) -> None
• pattern · method · L118-L119 — def pattern(name: str, smarts: str) -> tuple
• _names · method · L121-L122 — def _names(self, molecules) -> set
• test_an_include_pattern_keeps_only_matching_molecules · method · L124-L128 — def test_an_include_pattern_keeps_only_matching_molecules(self) -> None
• test_an_exclude_pattern_removes_matching_molecules · method · L130-L134 — def test_an_exclude_pattern_removes_matching_molecules(self) -> None
• test_exclusion_wins_over_inclusion · method · L136-L142 — def test_exclusion_wins_over_inclusion(self) -> None
• test_no_patterns_keeps_everything · method · L144-L146 — def test_no_patterns_keeps_everything(self) -> None
• test_match_all_include_requires_every_pattern · method · L148-L160 — def test_match_all_include_requires_every_pattern(self) -> None
• test_the_report_records_a_status_for_every_molecule · method · L162-L170 — def test_the_report_records_a_status_for_every_molecule(self) -> None
• test_unparseable_molecules_are_skipped_rather_than_crashing · method · L172-L177 — def test_unparseable_molecules_are_skipped_rather_than_crashing(self) -> None
• PropertyTests · class · L180-L205 — class PropertyTests(unittest.TestCase)
• test_benzene_has_one_aromatic_ring_and_no_rotatable_bonds · method · L181-L187 — def test_benzene_has_one_aromatic_ring_and_no_rotatable_bonds(self) -> None
• test_aspirin_reports_its_formula_and_hydrogen_bonding · method · L189-L196 — def test_aspirin_reports_its_formula_and_hydrogen_bonding(self) -> None
• test_heavier_molecules_have_larger_molecular_weight · method · L198-L201 — def test_heavier_molecules_have_larger_molecular_weight(self) -> None
• test_an_unparseable_smiles_is_reported_rather_than_crashing · method · L203-L205 — def test_an_unparseable_smiles_is_reported_rather_than_crashing(self) -> None
• FingerprintTests · class · L208-L250 — class FingerprintTests(unittest.TestCase)
• setUp · method · L209-L211 — def setUp(self) -> None
• test_every_advertised_method_produces_a_fingerprint · method · L213-L218 — def test_every_advertised_method_produces_a_fingerprint(self) -> None
• test_the_method_name_is_case_insensitive · method · L220-L223 — def test_the_method_name_is_case_insensitive(self) -> None
• test_an_unknown_method_is_refused_by_name · method · L225-L227 — def test_an_unknown_method_is_refused_by_name(self) -> None
• test_a_null_molecule_yields_no_fingerprint · method · L229-L230 — def test_a_null_molecule_yields_no_fingerprint(self) -> None
• test_a_molecule_is_maximally_similar_to_itself · method · L232-L239 — def test_a_molecule_is_maximally_similar_to_itself(self) -> None
• test_different_molecules_are_less_similar_than_identical_ones · method · L241-L246 — def test_different_molecules_are_less_similar_than_identical_ones(self) -> None
• test_the_bit_size_is_honoured · method · L248-L250 — def test_the_bit_size_is_honoured(self) -> None
• MoleculeLoadingTests · class · L253-L269 — class MoleculeLoadingTests(unittest.TestCase)
• test_a_smiles_file_is_read · method · L254-L259 — def test_a_smiles_file_is_read(self) -> None
• test_an_unreadable_line_does_not_abort_the_whole_file · method · L261-L269 — def test_an_unreadable_line_does_not_abort_the_whole_file(self) -> None