Changes

molgen_metric.py

@@ -81,31 +81,24 @@ class molgen_metric(evaluate.Measurement):
                 {
                     "generated_smiles": datasets.Sequence(datasets.Value("string")),
                     "train_smiles": datasets.Sequence(datasets.Value("string")),
-                    "test_smiles": datasets.Sequence(datasets.Value("string")),
                 }
                 if self.config_name == "multilabel"
                 else {
                     "generated_smiles": datasets.Value("string"),
                     "train_smiles": datasets.Value("string"),
-                    "test_smiles": datasets.Value("string"),
                 }
             ),
                 
             reference_urls=["https://github.com/molecularsets/moses", "https://tdcommons.ai/functions/oracles/"],
         )
 
-    def _compute(self, generated_smiles, train_smiles = None, test_smiles = None):
+    def _compute(self, generated_smiles, train_smiles = None):
+
 
-        generated_smiles = [s for s in generated_smiles if s != '']
-        train_smiles = [s for s in train_smiles if s != '']
-        test_smiles = [s for s in test_smiles if s != '']
         
-        Results = metrics.get_all_metrics(gen = generated_smiles, train = train_smiles, test = test_smiles)
+        Results = metrics.get_all_metrics(gen = generated_smiles, train= train_smiles)
         
-        if len(train_smiles) == 0:
-            train_smiles = None
-        if len(test_smiles) == 0:
-            test_smiles = None
+        generated_smiles = [s for s in generated_smiles if s != '']
 
         evaluator = Evaluator(name = 'KL_Divergence')
         KL_Divergence = evaluator(generated_smiles, train_smiles)