Merge pull request #23 from Albericvgn/fane

anotha one

tests/test_get_molecular_formula.py

@@ -0,0 +1,32 @@
+import unittest
+from rdkit import Chem
+from rdkit.Chem import rdMolDescriptors
+import sys
+import os
+
+try:
+    current_dir = os.path.dirname(os.path.abspath(__file__))
+except NameError:
+    current_dir = os.path.dirname(os.path.abspath(sys.argv[0]))
+src_path = os.path.join(current_dir, '..', 'src')
+sys.path.insert(0, src_path)
+
+from chembalancer.chembalancer import get_molecular_formula
+
+
+
+class TestChemFunctions(unittest.TestCase):
+    def test_valid_smiles(self):
+        # Test with a valid SMILES string for water
+        self.assertEqual(get_molecular_formula('O'), 'H2O')
+
+    def test_invalid_smiles(self):
+        # Test with an invalid SMILES string
+        self.assertEqual(get_molecular_formula('XYZ'), 'Invalid SMILES string')
+
+    def test_another_valid_smiles(self):
+        # Test with a valid SMILES string for benzene
+        self.assertEqual(get_molecular_formula('C1=CC=CC=C1'), 'C6H6')
+
+if __name__ == '__main__':
+    unittest.main()