cifkit.utils.bond_pair module

cifkit.utils.bond_pair.get_bond_pairs(labels: list[str]) → set[tuple[str, str]][source]: Generate all possible unique pairs, each tuple sorted alphabetically, including pairs with identical elements.

cifkit.utils.bond_pair.get_pairs_sorted_by_mendeleev(labels: list[str]) → set[tuple[str, str]][source]: Generate all unique pairs, each tuple sorted by the Mendeleeve number.

cifkit.utils.bond_pair.order_tuple_pair_by_mendeleev(label_pair_tuple)[source]: Order a pair of elements based on Mendeleev numbers.