get_molecule_id
- emmet.core.utils.get_molecule_id(mol, node_attr=None)
Return an MPculeID for a molecule, with the hash component based on a particular attribute of the molecule graph representation.
- Parameters:
mol (
Molecule) – Moleculenode_attr (
str|None)
:param node_attr:Node attribute to be used to compute the WL hash
- Returns:
MPculeID
- Parameters:
mol (Molecule)
node_attr (str | None)