chemcoord.Cartesian.get_fragment
- Cartesian.get_fragment(list_of_indextuples, give_only_index=False, use_lookup=None)
Get the indices of the atoms in a fragment.
The list_of_indextuples contains all bondings from the molecule to the fragment.
[(1,3), (2,4)]
means for example that the fragment is connected over two bonds. The first bond is from atom 1 in the molecule to atom 3 in the fragment. The second bond is from atom 2 in the molecule to atom 4 in the fragment.- Parameters:
list_of_indextuples (list)
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()
. The default is specified insettings['defaults']['use_lookup']
- Returns:
A set of indices or a new Cartesian instance.