Fix for Ryan upload_2

xchem · Nov 29, 2024 · ccd8e29 · ccd8e29
1 parent e764e1c
commit ccd8e29
Showing 1 changed file with 14 additions and 1 deletion.
diff --git a/src/xchemalign/utils.py b/src/xchemalign/utils.py
@@ -440,7 +440,20 @@ def gen_mols_from_cif(cif_file):
         except:
             print('atoms')
             print(atoms)
-
+            print('comp ids')
+            print(comp_ids)
+            print('atom symbols')
+            print(atom_symbols)
+            print('atom ids')
+            print(atom_ids)
+            print('x')
+            print(x)
+            print('y')
+            print(y)
+            print('z')
+            print(z)
+            print('charges')
+            print(charges)
             raise Exception
 
         Chem.SanitizeMol(mol)