group_molecules

emmet.core.utils.group_molecules(molecules)

Groups molecules according to composition, charge, and equality

Note: this function is (currently) only used in the MoleculesAssociationBuilder.: At that stage, we want to link calculations that are performed on identical structures. Collapsing similar structures on the basis of e.g. graph isomorphism happens at a later stage.
Args:: molecules (list[Molecule])