Molecule

pydantic model MoleculeQueryFilters

Bases: QueryModelBase

Create a new model by parsing and validating input data from keyword arguments.

Raises ValidationError if the input data cannot be parsed to form a valid model.

Config:

• extra: Extra = Extra.forbid

• validate_assignment: bool = True

Fields:

• cursor (int | None)

• identifiers (Dict[str, List[str]] | None)

• limit (int | None)

• molecular_formula (List[str] | None)

• molecule_hash (List[str] | None)

• molecule_id (List[int] | None)

Validators:

• validate_lists » cursor

• validate_lists » limit

field molecule_id: List[int] | None = None

field molecule_hash: List[str] | None = None

field molecular_formula: List[str] | None = None

field identifiers: Dict[str, List[str]] | None = None

validator validate_lists  »  cursor, limit

field limit: int | None = None

Validated by:

• validate_lists

field cursor: int | None = None

Validated by:

• validate_lists

pydantic model MoleculeModifyBody

Bases: RestModelBase

Create a new model by parsing and validating input data from keyword arguments.

Raises ValidationError if the input data cannot be parsed to form a valid model.

Config:

• extra: Extra = Extra.forbid

• validate_assignment: bool = True

Fields:

• comment (str | None)

• identifiers (qcelemental.models.molecule.Identifiers | None)

• name (str | None)

• overwrite_identifiers (bool)

field name: str | None = None

field comment: str | None = None

field identifiers: Identifiers | None = None

field overwrite_identifiers: bool = False

class MoleculeQueryIterator(client, query_filters)

Bases: QueryIteratorBase[Molecule]

Iterator for molecule queries

This iterator transparently handles batching and pagination over the results of a molecule query.

Construct an iterator

Parameters:

• client – QCPortal client object used to contact/retrieve data from the server

• query_filters (MoleculeQueryFilters) – The actual query information to send to the server

reset()

Starts retrieval of results from the beginning again