MetalBindingData

class emmet.core.molecules.metal_binding.MetalBindingData(**data)

Bases: BaseModel

Metal binding information for one metal or ion in a molecule

Parameters:

• metal_molecule_id (MPculeID)

• nometal_molecule_id (MPculeID)

• metal_index (int | None)

• metal_element (str | Species | Element | None)

• metal_partial_charge (float | None)

• metal_partial_spin (float | None)

• metal_assigned_charge (float | None)

• metal_assigned_spin (float | None)

• number_coordinate_bonds (int | None)

• coordinating_atoms (list[str] | None)

• coordinate_bond_lengths (dict[str, dict[str, float | list[float]]] | None)

• binding_energy (float | None)

• binding_enthalpy (float | None)

• binding_entropy (float | None)

• binding_free_energy (float | None)

• metal_thermo_property_id (str | None)

• nometal_thermo_property_id (str | None)

get_id_string()

Return a string representation of the binding data for this atom in the molecule

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].