MoleculeSummaryDoc

class emmet.core.molecules.summary.MoleculeSummaryDoc(**data)

Bases: PropertyDoc

Summary information about molecules and their properties, useful for searching.

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])

  • molecules (dict[str, 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)]])

  • molecule_levels_of_theory (dict[str, str] | None)

  • inchi (str | None)

  • inchi_key (str | None)

  • task_ids (list[MPID])

  • similar_molecules (list[MPculeID])

  • constituent_molecules (list[MPculeID])

  • unique_calc_types (list[CalcType] | None)

  • unique_task_types (list[TaskType] | None)

  • unique_levels_of_theory (list[LevelOfTheory] | None)

  • unique_solvents (list[str] | None)

  • unique_lot_solvents (list[str] | None)

  • thermo (dict[str, ThermoComposite] | None)

  • vibration (dict[str, VibrationComposite] | None)

  • orbitals (dict[str, OrbitalComposite] | None)

  • partial_charges (dict[str, dict[str, PartialChargesComposite]] | None)

  • partial_spins (dict[str, dict[str, PartialSpinsComposite]] | None)

  • bonding (dict[str, dict[str, BondingComposite]] | None)

  • multipole_moments (dict[str, MultipolesComposite] | None)

  • redox (dict[str, RedoxComposite] | None)

  • metal_binding (dict[str, dict[str, MetalBindingComposite]] | None)

  • has_props (dict[str, bool] | None)

classmethod from_docs(molecule_id, docs)

Converts a bunch of property docs into a SummaryDoc

Return type:

Self

Parameters:

  • molecule_id (MPculeID)

  • docs (dict[str, Any])

model_config: ClassVar[ConfigDict] = {}

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