get_atom_environment#
- get_atom_environment(graph, atom_idx)[source]#
Get the chemical environment of an atom, including its neighbors.
- Parameters:
graph (networkx.Graph) – NetworkX graph of the molecule.
atom_idx (int) – Index of the atom (node index in the graph).
- Returns:
environment –
- Tuple describing the atom’s environment:
(symbol, degree, tuple of sorted neighbor symbols)
- where:
symbol (str): Atomic symbol of the atom.
degree (int): Number of bonds (degree) for the atom.
tuple of neighbor symbols (tuple of str): Sorted atomic symbols of neighboring atoms.
- Return type:
tuple