Merge pull request #145 from marrink-lab/fix-143

Fix #143
marrink-lab · Oct 18, 2018 · 9f7ee10 · 9f7ee10
2 parents 8b9b782 + 22af6f6
commit 9f7ee10
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/vermouth/processors/canonicalize_modifications.py b/vermouth/processors/canonicalize_modifications.py
@@ -266,7 +266,7 @@ def key_func(ptm_atoms):
             LOGGER.exception('Could not identify the modifications for'
                              ' residues {}, involving atoms {}', 
                              ['{resname}{resid}'.format(**molecule.nodes[resid_to_idxs[resid][0]])
-                              for resid in resids],
+                              for resid in sorted(set(resids))],
                              ['{atomid}-{atomname}'.format(**molecule.nodes[idx])
                               for idxs in res_ptms for idx in idxs[0]],
                              type='unknown-input')