diff --git a/scripts/fitThermoGroupsFromThermoLibrary.ipynb b/scripts/fitThermoGroupsFromThermoLibrary.ipynb index 2caea5c271..bbe4689c29 100644 --- a/scripts/fitThermoGroupsFromThermoLibrary.ipynb +++ b/scripts/fitThermoGroupsFromThermoLibrary.ipynb @@ -528,7 +528,7 @@ " group = make_group(atom, n_degree_neighbor=n_degree_neighbor)\n", " group_str = make_group_name(atom, n_degree_neighbor=n_degree_neighbor)\n", "\n", - " while any([(group.make_sample_molecule()).is_subgraph_isomorphic(child.item) for child in node.children]):\n", + " while any([(group.make_sample_molecule()).is_subgraph_isomorphic(child.item, generate_initial_map = True) for child in node.children]):\n", " #Child-node can't be the child of other children\n", " #to avoid ambiguous group selection\n", " n_degree_neighbor+=1\n",