commented out some lines

carlocamilloni · Jul 16, 2024 · 6a1de1c · 6a1de1c
1 parent 5ec2ebe
commit 6a1de1c
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/src/multiego/ensemble.py b/src/multiego/ensemble.py
@@ -488,7 +488,7 @@ def init_meGO_ensemble(args):
         return ensemble
 
     reference_set = set(ensemble["topology_dataframe"]["name"].to_list())
-    unique_ref_molecule_names = topology_dataframe["molecule_name"].unique()
+    # unique_ref_molecule_names = topology_dataframe["molecule_name"].unique()
 
     # now we process the train contact matrices
     train_contact_matrices = {}
@@ -515,7 +515,7 @@ def init_meGO_ensemble(args):
             _,
         ) = initialize_topology(topology, custom_dict, args)
         # check that the molecules defined have a reference
-        unique_temp_molecule_names = temp_topology_dataframe["molecule_name"].unique()
+        # unique_temp_molecule_names = temp_topology_dataframe["molecule_name"].unique()
         # check_molecule_names(unique_ref_molecule_names, unique_temp_molecule_names)
 
         train_topology_dataframe = pd.concat(
@@ -590,7 +590,7 @@ def init_meGO_ensemble(args):
             _,
         ) = initialize_topology(topology, custom_dict, args)
         # check that the molecules defined have a reference
-        unique_temp_molecule_names = temp_topology_dataframe["molecule_name"].unique()
+        # unique_temp_molecule_names = temp_topology_dataframe["molecule_name"].unique()
         # check_molecule_names(unique_ref_molecule_names, unique_temp_molecule_names)
         check_topology_dataframe = pd.concat(
             [check_topology_dataframe, temp_topology_dataframe],