Error commented out

molgenevalmetric.py

@@ -38,8 +38,6 @@ import pandas as pd
 from fcd_torch import FCD
 # from syba.syba import SybaClassifier
 
-# from tdc import Evaluator
-# from tdc import Oracle
 
 
 def get_mol(smiles_or_mol):
@@ -401,10 +399,10 @@ def oracles(gen, train):
     """
 
     Result = {}
-    # evaluator = Evaluator(name = 'KL_Divergence')
-    # KL_Divergence = evaluator(gen, train)
+    evaluator = Evaluator(name = 'KL_Divergence')
+    KL_Divergence = evaluator(gen, train)
             
-    # Result["KL_Divergence"]: KL_Divergence
+    Result["KL_Divergence"] = KL_Divergence
 
 
     oracle_list = [
@@ -508,7 +506,7 @@ class molgenevalmetric(evaluate.Metric):
         metrics['unique'] = fraction_unique(gen=gensmi)
         metrics['IntDiv'] = internal_diversity(gen=gensmi)
         metrics['FCD'] = fcd_metric(gen = gensmi, train = trainsmi)
-        metrics['Oracles'] = oracles(gen = gensmi, train = trainsmi)
+        # metrics['Oracles'] = oracles(gen = gensmi, train = trainsmi)
 
         # metrics['SA'] = SAscore(gen=gensmi)
         # metrics['SCS'] = SAscore(gen=trainsmi)