added k-fold validations

berylgithub · Dec 16, 2019 · 04f5df9 · 04f5df9
1 parent cfd1cb0
commit 04f5df9
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/data_multi_processor.py b/data_multi_processor.py
@@ -423,7 +423,7 @@ def unit_test_y_data():
 
  atom_types = ['C','N','O','F','P','S','Cl','Br','I']
  cutoff = 12
- complexes = complex_files
+ complexes = complex_files[::-1]
  filename = "dataset.pkl"
 
  #start of the process
@@ -454,6 +454,7 @@ def unit_test_y_data():
  if id_file in saved_ids:
  continue
  else:
+ print("start of process for ID :",id_file)
  vector = data_multi_processing(path, id_file, atom_types, cutoff, pool)
  y = df_y.loc[df_y['id']==id_file.split('.')[0]]['log_y'].values[0]
  vector["y"]=y