SS-MAIN: Build Kickoff

Sulstice · Dec 10, 2021 · 22c30b2 · 22c30b2
1 parent 4e359d5
commit 22c30b2
Showing 1 changed file with 10 additions and 4 deletions.
diff --git a/tests/test_global_chem.py b/tests/test_global_chem.py
@@ -35,10 +35,16 @@ def test_rdkit_passing():
         ,gc.r_groups_replacements_smiles
         ,gc.rings_in_drugs_smiles
         ,gc.vitamins_smiles
+        ,gc.ribose_subpocket_smiles
+        ,gc.adenine_subpocket_smiles
+        ,gc.hydrophobic_subpocket_smiles
+        ,gc.type_1_subpocket_smiles
+        ,gc.type_2_subpocket_smiles
+        ,gc.exposed_to_solvent_smiles
     ]
 
     total_molecules = []
-    passing_rdkit_molecules = []
+    not_passing_rdkit_molecules = []
 
     for i in range(0, len(compounds)):
 
@@ -54,10 +60,10 @@ def test_rdkit_passing():
                 mol = Chem.MolFromSmiles(smiles_list[i])
 
             except:
-                pass
+                not_passing_rdkit_molecules.append(smiles_list[i])
 
-            passing_rdkit_molecules.append(smiles_list[i])
+                pass
 
     print ('Total Molecules: %s ' % len(total_molecules))
-    print ('Total Passing RDKit: %s ' % len(passing_rdkit_molecules))
+    print ('Total Not Passing RDKit: %s ' % len(not_passing_rdkit_molecules))