Commented metrics

molgenevalmetric.py

@@ -518,10 +518,10 @@ class molgenevalmetric(evaluate.Metric):
     def _compute(self, gensmi, trainsmi):
 
         metrics = {}
-        # metrics['novelty'] = novelty(gen = gensmi, train = trainsmi)
-        # metrics['valid'] = fraction_valid(gen=gensmi)
-        # metrics['unique'] = fraction_unique(gen=gensmi)
-        # metrics['IntDiv'] = internal_diversity(gen=gensmi)
+        metrics['novelty'] = novelty(gen = gensmi, train = trainsmi)
+        metrics['valid'] = fraction_valid(gen=gensmi)
+        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)