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: