PropertyDoc

class emmet.core.molecules.molecule_property.PropertyDoc(**data)

Bases: MoleculeMetadata

Base model definition for any singular molecule property. This may contain any amount of molecule metadata for the purpose of search This is intended to be inherited and extended not used directly

Parameters:

• charge (int | None)

• spin_multiplicity (int | None)

• natoms (int | None)

• elements (list[Annotated[ElementTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, return_type=str, when_used=always)]] | None)

• nelements (int | None)

• nelectrons (int | None)

• composition (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• composition_reduced (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

• formula_alphabetical (str | None)

• formula_pretty (str | None)

• formula_anonymous (str | None)

• chemsys (str | None)

• symmetry (PointGroupData | None)

• species_hash (str | None)

• coord_hash (str | None)

• property_name (str)

• property_id (str)

• molecule_id (MPculeID)

• deprecated (bool)

• deprecation_reasons (list[str] | None)

• level_of_theory (LevelOfTheory | None)

• solvent (str | None)

• lot_solvent (str | None)

• last_updated (datetime)

• origins (list[MolPropertyOrigin])

• warnings (list[str])

classmethod from_molecule(meta_molecule, property_id, molecule_id, **kwargs)

Builds a molecule document using the minimal amount of information

Return type:

Self

Parameters:

• meta_molecule (Molecule)

• property_id (str)

• molecule_id (MPculeID)

model_config: ClassVar[ConfigDict] = {}

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