Fixed error

molgenevalmetric.py

@@ -36,7 +36,7 @@ sys.path.append(os.path.join(RDConfig.RDContribDir, 'SA_Score'))
 import sascorer
 import pandas as pd
 from fcd_torch import FCD
-from syba.syba import SybaClassifier
+# from syba.syba import SybaClassifier
 
 # from tdc import Evaluator
 # from tdc import Oracle
@@ -287,32 +287,32 @@ def fcd_metric(gen, train, n_jobs = 8, device = 'cuda:0'):
     fcd = FCD(device=device, n_jobs= n_jobs)
     return fcd(gen, train)
 
-def SYBAscore(gen):
-    """
-    Compute the average SYBA score for a list of SMILES strings.
-
-    Parameters:
-    - smiles_list (list of str): A list of SMILES strings representing molecules.
-
-    Returns:
-    - float: The average SYBA score for the list of molecules.
-    """
-    syba = SybaClassifier()
-    syba.fitDefaultScore()
-    scores = []
-
-    for smiles in gen:
-        try:
-            score = syba.predict(smi=smiles)
-            scores.append(score)
-        except Exception as e:
-            print(f"Error processing SMILES '{smiles}': {e}")
-            continue
-
-    if scores:
-        return sum(scores) / len(scores)
-    else:
-        return None  # Or handle empty list or all failed predictions as needed
+# def SYBAscore(gen):
+#     """
+#     Compute the average SYBA score for a list of SMILES strings.
+
+#     Parameters:
+#     - smiles_list (list of str): A list of SMILES strings representing molecules.
+
+#     Returns:
+#     - float: The average SYBA score for the list of molecules.
+#     """
+#     syba = SybaClassifier()
+#     syba.fitDefaultScore()
+#     scores = []
+
+#     for smiles in gen:
+#         try:
+#             score = syba.predict(smi=smiles)
+#             scores.append(score)
+#         except Exception as e:
+#             print(f"Error processing SMILES '{smiles}': {e}")
+#             continue
+
+#     if scores:
+#         return sum(scores) / len(scores)
+#     else:
+#         return None  # Or handle empty list or all failed predictions as needed
 
 # def oracles(gen, train):
 #         Result = {}