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Fixed a potential infinite loop in the script for fitting Benson groups. #658

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Jul 9, 2024
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Fixed a potential infinite loop in the script for fitting Benson groups. #658

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2 changes: 1 addition & 1 deletion scripts/fitThermoGroupsFromThermoLibrary.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -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",
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