Adding synthetic_complexity_score

molgenevalmetric.py

@@ -38,7 +38,7 @@ import pandas as pd
 from fcd_torch import FCD
 # from syba.syba import SybaClassifier
 
-from scscore.scscore.standalone_model_numpy import SCScorer
+from SCScore import SCScorer
 
 
 def get_mol(smiles_or_mol):
@@ -196,7 +196,7 @@ def novelty(gen, train, n_jobs=1):
 #         return None
 
 
-def SCScore(gen):
+def synthetic_complexity_score(gen):
     """
     Calculate the average Synthetic Complexity Score (SCScore) for a list of molecules represented by their SMILES strings.
 
@@ -207,7 +207,7 @@ def SCScore(gen):
     - float: The average Synthetic Accessibility Score for the valid molecules in the list. Returns None if no valid molecules are found.
     """
 
-    model = SCScore()
+    model = SCScorer()
     average_score = model.get_avg_score(gen)
     return average_score
 
@@ -525,7 +525,7 @@ class molgenevalmetric(evaluate.Metric):
         # metrics['Oracles'] = oracles(gen = gensmi, train = trainsmi)
 
         # metrics['SA'] = SAscore(gen=gensmi)
-        metrics['SCS'] = SCScore(gen=gensmi)
+        metrics['SCS'] = synthetic_complexity_score(gen=gensmi)
 
         return metrics