| import contextlib |
| import io |
| from pathlib import Path |
| import unittest |
|
|
| from moliety2.features import ( |
| FEATURE_MODES, |
| FOCUSED_ATOM_HIGHLIGHT_COLOR, |
| depict_input_smiles, |
| feature_mode_source, |
| process_smiles_main, |
| ) |
| from moliety2.patterns import daylight_smarts_patterns, smartsrx_patterns, uni_pka_patterns |
|
|
|
|
| class ProcessSmilesMainTests(unittest.TestCase): |
| def test_input_depiction_is_separate_from_feature_outputs(self): |
| input_image = depict_input_smiles("CCO") |
| output_images, _message = process_smiles_main("CCO", "Functional Groups") |
|
|
| self.assertIsInstance(input_image, str) |
| self.assertNotIn(input_image, [image for image, _caption in output_images]) |
|
|
| def test_invalid_smiles_returns_empty_gallery(self): |
| images, message = process_smiles_main("not-a-smiles", "Functional Groups") |
|
|
| self.assertEqual(images, []) |
| self.assertEqual(message, "Invalid SMILES.") |
|
|
| def test_invalid_smiles_returns_no_input_depiction(self): |
| self.assertIsNone(depict_input_smiles("not-a-smiles")) |
|
|
| def test_invalid_mode_returns_empty_gallery(self): |
| images, message = process_smiles_main("CCO", "Unknown Mode") |
|
|
| self.assertEqual(images, []) |
| self.assertEqual(message, "Invalid mode selected.") |
|
|
| def test_all_modes_return_lists(self): |
| smiles = "CC(=O)Oc1ccccc1C(=O)O" |
|
|
| for mode in FEATURE_MODES: |
| with self.subTest(mode=mode.name): |
| images, message = process_smiles_main(smiles, mode.name) |
|
|
| self.assertIsInstance(images, list) |
| self.assertIsInstance(message, str) |
|
|
| def test_all_modes_have_display_sources(self): |
| for mode in FEATURE_MODES: |
| with self.subTest(mode=mode.name): |
| self.assertTrue(mode.source.strip()) |
| self.assertEqual(feature_mode_source(mode.name), f"Source: {mode.source}") |
|
|
| def test_no_result_modes_return_empty_lists_not_none(self): |
| for mode_name in ("Chiral Centers", "Potential Stereogenic Centers"): |
| with self.subTest(mode=mode_name): |
| images, message = process_smiles_main("CCO", mode_name) |
|
|
| self.assertEqual(images, []) |
| self.assertIn("No ", message) |
|
|
| def test_protonation_rejects_inverted_ph_range(self): |
| images, message = process_smiles_main("CCO", "Protonation", 8.0, 7.0) |
|
|
| self.assertEqual(images, []) |
| self.assertEqual(message, "Minimum pH must be less than or equal to maximum pH.") |
|
|
|
|
| class PatternLoadingTests(unittest.TestCase): |
| def test_daylight_smarts_loading_skips_invalid_patterns_quietly(self): |
| daylight_smarts_patterns.cache_clear() |
|
|
| stderr = io.StringIO() |
| with contextlib.redirect_stderr(stderr): |
| patterns = daylight_smarts_patterns() |
|
|
| self.assertGreater(len(patterns), 0) |
| self.assertNotIn("SMARTS Parse Error", stderr.getvalue()) |
|
|
| def test_smartsrx_loading_skips_invalid_patterns_quietly(self): |
| smartsrx_patterns.cache_clear() |
|
|
| stderr = io.StringIO() |
| with contextlib.redirect_stderr(stderr): |
| patterns = smartsrx_patterns() |
|
|
| self.assertGreater(len(patterns), 0) |
| self.assertIn("Acid > Acid_Aliphatic > Acid_SaturatedAliphatic", patterns) |
| self.assertNotIn("SMARTS Parse Error", stderr.getvalue()) |
|
|
| def test_smartsrx_mode_finds_carboxylic_acid(self): |
| images, message = process_smiles_main("CC(=O)O", "SMARTS-RX Moieties") |
|
|
| self.assertGreater(len(images), 0) |
| self.assertIn("Found ", message) |
|
|
| def test_uni_pka_loading_skips_invalid_patterns_quietly(self): |
| uni_pka_patterns.cache_clear() |
|
|
| stderr = io.StringIO() |
| with contextlib.redirect_stderr(stderr): |
| patterns = uni_pka_patterns() |
|
|
| self.assertGreater(len(patterns), 0) |
| self.assertTrue(any(pattern.name.startswith("Carboxyl acid") for pattern in patterns)) |
| self.assertNotIn("SMARTS Parse Error", stderr.getvalue()) |
|
|
| def test_uni_pka_mode_finds_carboxylic_acid(self): |
| images, message = process_smiles_main("CC(=O)O", "Uni-pKa Ionizable Sites") |
|
|
| self.assertGreater(len(images), 0) |
| self.assertIn("Found ", message) |
|
|
| def test_uni_pka_mode_renders_without_explicit_hydrogens(self): |
| images, _message = process_smiles_main("CC(=O)O", "Uni-pKa Ionizable Sites") |
|
|
| svg_text = Path(images[0][0]).read_text(encoding="utf-8") |
|
|
| self.assertNotIn(">H<", svg_text) |
|
|
| def test_uni_pka_mode_renders_focused_atom_color(self): |
| images, _message = process_smiles_main("CC(=O)O", "Uni-pKa Ionizable Sites") |
|
|
| svg_text = Path(images[0][0]).read_text(encoding="utf-8") |
| red, green, blue = (int(channel * 255) for channel in FOCUSED_ATOM_HIGHLIGHT_COLOR) |
|
|
| self.assertIn(f"#{red:02X}{green:02X}{blue:02X}", svg_text) |
|
|
|
|
| if __name__ == "__main__": |
| unittest.main() |
|
|
