chemcoord.Cartesian.fragmentate¶
-
Cartesian.
fragmentate
(give_only_index=False, use_lookup=None)¶ Get the indices of non bonded parts in the molecule.
Parameters: - give_only_index (bool) – If
True
a set of indices is returned. Otherwise a new Cartesian instance. - use_lookup (bool) – Use a lookup variable for
get_bonds()
. - use_lookup – Use a lookup variable for
get_bonds()
. The default is specified insettings['defaults']['use_lookup']
Returns: A list of sets of indices or new Cartesian instances.
Return type: - give_only_index (bool) – If