removed prints

app.py

@@ -10,8 +10,8 @@ ls_gen = ls[0:500]
 ls_train = ls[500:1000]
 
 print('computing')
-print(SYBAscore(gen=ls_gen))
-# print(met.compute(gensmi = ls_gen, trainsmi = ls_train))
+# print(SYBAscore(gen=ls_gen))
+print(met.compute(gensmi = ls_gen, trainsmi = ls_train))
 # print(qed_metric(gen=ls_gen))
 # print(logP_metric(gen=ls_gen))
 # print(average_sascore(gen=ls_gen))

molgenevalmetric.py

@@ -498,7 +498,7 @@ def oracles(gen, train):
     oracle_list = ['QED', 'LogP', 'SA']
 
     for oracle_name in oracle_list:
-        print(oracle_name)
+        # print(oracle_name)
         oracle = Oracle(name=oracle_name)
         if oracle_name in ['Rediscovery', 'MPO', 'Similarity', 'Median', 'Isomers', 'Hop']:
             score = oracle(gen)
@@ -593,12 +593,12 @@ 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['QED'] = qed_metric(gen=gensmi)
         metrics['LogP'] = logP_metric(gen=gensmi)
         metrics['SA'] = average_sascore(gen=gensmi)
         metrics['SCS'] = synthetic_complexity_score(gen=gensmi)
         metrics['SYBA'] = SYBAscore(gen=gensmi)
+        metrics['Oracles'] = oracles(gen = gensmi, train = trainsmi)
 
         return metrics
 

oracle/fpscores.pkl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:24a4392f5c673e79c0446af3c4d8e458293b5fecaa244328e76741ead9d21dbf
+size 9048931