KL divergence fix

mims-harvard · Dec 21, 2021 · 6e46fbd · 6e46fbd
1 parent 99a808e
commit 6e46fbd
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/tdc/chem_utils/evaluator.py b/tdc/chem_utils/evaluator.py
@@ -301,7 +301,7 @@ def canonical(smiles):
   training_lst_mol = list(map(canonical, training_smiles_lst))
   filter_out_func = lambda x:x is not None 
   generated_lst_mol = list(filter(filter_out_func, generated_lst_mol))
-  training_lst_mol = list(filter(filter_out_func, generated_lst_mol))
+  training_lst_mol = list(filter(filter_out_func, training_lst_mol))
 
   d_sampled = calculate_pc_descriptors(generated_lst_mol, pc_descriptor_subset)
   d_chembl = calculate_pc_descriptors(training_lst_mol, pc_descriptor_subset)
@@ -420,4 +420,4 @@ def fcd_distance(generated_smiles_lst, training_smiles_lst):
     except:
       raise ImportError("Please install fcd by 'pip install FCD' (for Tensorflow backend) \
                                             or 'pip install fcd_torch' (for PyTorch backend)!")
-  return fcd_distance_tf(generated_smiles_lst, training_smiles_lst)
+  return fcd_distance_tf(generated_smiles_lst, training_smiles_lst)