Fixed error

molgenevalmetric.py

@@ -130,27 +130,27 @@ def novelty(gen, train, n_jobs=1):
     return len(gen_smiles_set - train_set) / len(gen_smiles_set)
 
 
-def SAscore(gen):
-    """
-    Calculate the average Synthetic Accessibility Score (SAscore) for a list of molecules represented by their SMILES strings.
+# def SAscore(gen):
+#     """
+#     Calculate the average Synthetic Accessibility Score (SAscore) for a list of molecules represented by their SMILES strings.
 
-    Parameters:
-    - smiles_list (list of str): A list containing the SMILES representations of the molecules.
+#     Parameters:
+#     - smiles_list (list of str): A list containing the SMILES representations of the molecules.
 
-    Returns:
-    - float: The average Synthetic Accessibility Score for the valid molecules in the list. Returns None if no valid molecules are found.
-    """
-    scores = []
-    for smiles in gen:
-        mol = Chem.MolFromSmiles(smiles)
-        if mol:  # Ensures the molecule could be parsed from the SMILES string
-            score = sascorer.calculateScore(mol)
-            scores.append(score)
+#     Returns:
+#     - float: The average Synthetic Accessibility Score for the valid molecules in the list. Returns None if no valid molecules are found.
+#     """
+#     scores = []
+#     for smiles in gen:
+#         mol = Chem.MolFromSmiles(smiles)
+#         if mol:  # Ensures the molecule could be parsed from the SMILES string
+#             score = sascorer.calculateScore(mol)
+#             scores.append(score)
     
-    if scores:  # Checks if there are any scores calculated
-        return np.mean(scores)
-    else:
-        return None
+#     if scores:  # Checks if there are any scores calculated
+#         return np.mean(scores)
+#     else:
+#         return None