Update trainer.py

trainer.py

@@ -910,10 +910,15 @@ class Trainer(object):
         
         print("Inference mode is lasted for {:.2f} seconds".format(et))
         
-        print("Metrics calculation started using MOSES.")
-                   
-        print("Validity: ", fraction_valid(metric_calc_dr), "\n")
-        print("Uniqueness: ", fraction_unique(metric_calc_dr), "\n")
-        print("Validity: ", novelty(metric_calc_dr, drug_smiles), "\n")
-
-        print("Metrics are calculated.")
+        # print("Metrics calculation started using MOSES.")
+        return {
+            "runtime": et,
+            "fraction_valid": fraction_valid(metric_calc_dr),
+            "uniqueness": fraction_unique(metric_calc_dr),
+            "novelty": novelty(metric_calc_dr, drug_smiles),
+        }
+        # print("Validity: ", fraction_valid(metric_calc_dr), "\n")
+        # print("Uniqueness: ", fraction_unique(metric_calc_dr), "\n")
+        # print("Validity: ", novelty(metric_calc_dr, drug_smiles), "\n")
+
+        # print("Metrics are calculated.")