adding a custom tautomerization example

tests/chem_info/test_tautomerization.py

@@ -5,30 +5,31 @@ def test_tautomerization():
     """Test that tautomerization resolves known variants to the same canonical tautomer."""
     # Define known tautomeric variants
     test_data = [
+        # Salicylaldehyde undergoes keto-enol tautomerization.
+        {"id": "Salicylaldehyde (Keto)", "smiles": "O=Cc1cccc(O)c1", "expected": "O=Cc1cccc(O)c1"},
+        {"id": "2-Hydroxybenzaldehyde (Enol)", "smiles": "Oc1ccc(C=O)cc1", "expected": "O=Cc1ccc(O)cc1"},
         # Acetylacetone undergoes keto-enol tautomerization to favor the enol form.
         {"id": "Acetylacetone", "smiles": "CC(=O)CC(=O)C", "expected": "CC(=O)CC(C)=O"},
-        # Lactic Acid remains unchanged due to the lack of competing tautomeric forms.
-        {"id": "Lactic Acid", "smiles": "CC(O)C(=O)O", "expected": "CC(O)C(=O)O"},
         # Imidazole undergoes a proton shift in the aromatic ring.
         {"id": "Imidazole", "smiles": "c1cnc[nH]1", "expected": "c1c[nH]cn1"},
         # Pyridone prefers the lactam form in RDKit's tautomer enumeration.
         {"id": "Pyridone", "smiles": "C1=CC=NC(=O)C=C1", "expected": "O=c1cccccn1"},
         # Guanidine undergoes amine-imine tautomerization.
         {"id": "Guanidine", "smiles": "C(=N)N=C(N)N", "expected": "N=C(N)N=CN"},
-        # Acetic Acid remains unchanged as it is already in a stable form.
-        {"id": "Acetic Acid", "smiles": "CC(=O)O", "expected": "CC(=O)O"},
         # Catechol standardizes hydroxyl group placement in the aromatic system.
         {"id": "Catechol", "smiles": "c1cc(c(cc1)O)O", "expected": "Oc1ccccc1O"},
-        # Pyruvic Acid remains unchanged as it is already in a stable form.
-        {"id": "Pyruvic Acid", "smiles": "CC(=O)C(=O)O", "expected": "CC(=O)C(=O)O"},
         # Formamide canonicalizes to NC=O, reflecting its stable form.
         {"id": "Formamide", "smiles": "C(=O)N", "expected": "NC=O"},
         # Urea undergoes a proton shift between nitrogen atoms.
         {"id": "Urea", "smiles": "C(=O)(N)N", "expected": "NC(N)=O"},
-        # Nitromethane remains unchanged as it is already in a stable form.
-        {"id": "Nitromethane", "smiles": "C[N+](=O)[O-]", "expected": "C[N+](=O)[O-]"},
         # Phenol standardizes hydroxyl group placement in the aromatic system.
         {"id": "Phenol", "smiles": "c1ccc(cc1)O", "expected": "Oc1ccccc1"},
+        # Acetic Acid remains unchanged as it is already in a stable form.
+        {"id": "Acetic Acid", "smiles": "CC(=O)O", "expected": "CC(=O)O"},
+        # Nitromethane remains unchanged as it is already in a stable form.
+        {"id": "Nitromethane", "smiles": "C[N+](=O)[O-]", "expected": "C[N+](=O)[O-]"},
+        # Pyruvic Acid remains unchanged as it is already in a stable form.
+        {"id": "Pyruvic Acid", "smiles": "CC(=O)C(=O)O", "expected": "CC(=O)C(=O)O"},
     ]
 
     # Convert test data to a DataFrame