first add

rebuildinpython/test_andromeda.py

@@ -0,0 +1,30 @@
+import unittest
+from andromeda import Peptide, Modification, Pscore
+
+class TestAndromeda(unittest.TestCase):
+    def test_calc_ptm_score(self):
+        sequence = "PEPTIDE"
+        fixed_modifications = []
+        variable_modifications = [
+            Modification(1, 80, ['E', 'D'], 'anywhere'),
+            Modification(2, 42, ['P'], 'anywhere')
+        ]
+        mod_count = [1, 1]
+        spec_masses = [100, 105, 110, 115, 120]
+        spec_intensities = [10, 20, 30, 40, 50]
+        ms2_tol = 0.1
+        ms2_tol_unit = "Da"
+        topx = 1
+        mz = 500
+        charge = 2
+
+        score, best_pep, counts, delta, description, intensities, mass_diffs, mod_prob, mod_score_diffs = Pscore.calc_ptm_score(
+            ms2_tol, ms2_tol_unit, topx, sequence, fixed_modifications, variable_modifications, mod_count, spec_masses, spec_intensities, mz, charge
+        )
+
+        self.assertIsNotNone(best_pep)
+        self.assertGreater(score, 0)
+        self.assertEqual(counts, 24)  # Number of possible modifications
+
+if __name__ == "__main__":
+    unittest.main()