Make UnAssignedChemistryInPDBError hints clearer

openforcefield · Aug 7, 2024 · 29b0460 · 29b0460
1 parent bb9d97f
commit 29b0460
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/openff/toolkit/utils/exceptions.py b/openff/toolkit/utils/exceptions.py
@@ -606,7 +606,9 @@ def assigned_residue_name_mismatch_hint(self) -> list[str]:
             # Only the first match is assigned, so throw out the others
             assigned_resname = next(iter(matched_resnames), "No match")
 
-            residues[(input_resname, input_resnum, input_chain)].add(assigned_resname)
+            residues[(input_resname, input_resnum, input_chain)].add(
+                assigned_resname.upper()
+            )
 
         # Filter out residues where assigned resname doesn't match the input
         residues = {