Merge pull request #59 from molssi-seamm/dev

Fixed bug with atom typing due to limit in matches.
molssi-seamm · May 29, 2022 · 48d7433 · 48d7433
2 parents de05660 + 24b8ddd
commit 48d7433
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/seamm_ff_util/ff_assigner.py b/seamm_ff_util/ff_assigner.py
@@ -44,7 +44,7 @@ def assign(self, configuration):
                         ind_map[map_num - 1] = atom.GetIdx()
                 map_list = [ind_map[x] for x in sorted(ind_map)]
 
-                matches = molecule.GetSubstructMatches(pattern)
+                matches = molecule.GetSubstructMatches(pattern, maxMatches=6 * n_atoms)
                 logger.debug(atom_type + ": ")
                 if len(matches) > 0:
                     for match in matches: