MoleculesDoc

class emmet.core.molecules_jcesr.MoleculesDoc(**data)

Bases: BaseModel

Molecules relevant to battery electrolytes.

Parameters:

• elements (list[Element] | None)

• nelements (int | None)

• EA (float | None)

• IE (float | None)

• charge (int | None)

• pointgroup (str | None)

• smiles (str | None)

• task_id (str | None)

• molecule (Annotated[MoleculeTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedMoleculeDict, when_used=always)] | None)

• formula_pretty (str | None)

• svg (str | None)

model_config: ClassVar[ConfigDict] = {}

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