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.
- list_of_indextuples (list) –
- give_only_index (bool) – If
Truea set of indices is returned. Otherwise a new Cartesian instance.
- use_lookup (bool) – Use a lookup variable for
get_bonds(). The default is specified in
A set of indices or a new Cartesian instance.