Repairing the tests

cole-group · May 26, 2024 · 2a369cf · 2a369cf
1 parent cd54bfb
commit 2a369cf
Showing 1 changed file with 4 additions and 2 deletions.
diff --git a/fegrow/testing/test_chemspace.py b/fegrow/testing/test_chemspace.py
@@ -1,3 +1,4 @@
+import copy
 import pathlib
 import tempfile
 
@@ -284,7 +285,8 @@ def full_evaluation(scaffold,
  *args,
  **kwargs):
  # return: mol, data
- return None, {"score": 5}
+ mol = copy.deepcopy(scaffold)
+ return mol, {"score": 5}
 
  chemspace.evaluate([0], full_evaluation=full_evaluation)
 
@@ -400,7 +402,7 @@ def test_al_full(RGroups, sars_scaffold_chunk_sdf, rec_7l10_final_path):
 
  def oracle_look_up(scaffold, h, smiles, *args, **kwargs):
  # mol, data
- return None, {"score": oracle[oracle.Smiles == smiles].iloc[0].cnnaffinity}
+ return Chem.MolFromSmiles(smiles), {"score": oracle[oracle.Smiles == smiles].iloc[0].cnnaffinity}
 
  # select random molecules
  random_pics = chemspace.active_learning(n=3, first_random=True)