get_graph_hash

emmet.core.utils.get_graph_hash(mol, node_attr=None)

Return the Weisfeiler Lehman (WL) graph hash of the MoleculeGraph described by this molecule, using the OpenBabelNN strategy with extension for metal coordinate bonds

Parameters:

• mol (Molecule) – Molecule

• node_attr (str | None) – Node attribute to be used to compute the WL hash

Returns:

string of the WL graph hash