fix add missing residues error

openmm · Dec 27, 2023 · 26a50d1 · 26a50d1
1 parent 6bf10e1
commit 26a50d1
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/pdbfixer/pdbfixer.py b/pdbfixer/pdbfixer.py
@@ -1263,6 +1263,10 @@ def main():
         if options.residues:
             if options.verbose: print('Finding missing residues...')
             fixer.findMissingResidues()
+            for residueNames in fixer.missingResidues.values():
+                for residueName in residueNames:
+                    if residueName not in fixer.templates:
+                        raise(KeyError("Cannot find residue %s in template library!" % residueName))
         else:
             fixer.missingResidues = {}
         if options.nonstandard: