MoleculeDoc

class emmet.core.qchem.molecule.MoleculeDoc(**data)

Bases: CoreMoleculeDoc

Parameters:

• builder_meta (EmmetMeta | None)

• 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)

• molecule_id (MPculeID)

• 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)])

• deprecated (bool)

• deprecation_reasons (list[str] | None)

• initial_molecules (list[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)]])

• task_ids (list[MPID | MPculeID])

• deprecated_tasks (list[str])

• calc_types (dict[str, CalcType] | None)

• last_updated (Annotated[datetime, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• created_at (Annotated[datetime, BeforeValidator(func=~emmet.core.utils.convert_datetime, json_schema_input_type=PydanticUndefined)])

• origins (list[MolPropertyOrigin] | None)

• warnings (list[str])

• species (list[str] | None)

• molecules (dict[str, Molecule] | None)

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

• inchi (str | None)

• inchi_key (str | None)

• task_types (dict[str, TaskType] | None)

• levels_of_theory (dict[str, LevelOfTheory] | None)

• solvents (dict[str, str] | None)

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

• 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)

• entries (list[dict[str, Any]] | None)

• best_entries (dict[str, dict[str, Any]] | None)

• constituent_molecules (list[MPculeID] | None)

• similar_molecules (list[MPculeID] | None)

classmethod from_tasks(task_group)

Converts a group of tasks into one molecule document

Return type:

MoleculeDoc

Parameters:

task_group (list[TaskDocument])

Args:

task_group: List of task document

classmethod construct_deprecated_molecule(task_group)

Converts a group of tasks into a deprecated molecule document

Return type:

MoleculeDoc

Parameters:

task_group (list[TaskDocument])

Args:

task_group: List of task document

model_config: ClassVar[ConfigDict] = {}

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