adds dataset_name to the Data class a kwarg ORNL#319

kshitij-v-mehta · Jan 27, 2025 · edafeb5 · edafeb5
1 parent 083ae32
commit edafeb5
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/hydragnn/utils/descriptors_and_embeddings/smiles_utils.py b/hydragnn/utils/descriptors_and_embeddings/smiles_utils.py
@@ -108,7 +108,7 @@ def generate_graphdata_from_rdkit_molecule(
 
     y = ytarget  # .squeeze()
 
-    data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y)
+    data = Data(x=x, edge_index=edge_index, edge_attr=edge_attr, y=y, **{'dataset_name': None})
     if var_config is not None:
         hydragnn.preprocess.update_predicted_values(
             var_config["type"],