Molecule

class MoleculeQueryFilters(*, limit=None, cursor=None, molecule_id=None, molecule_hash=None, molecular_formula=None, identifiers=None)

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.

Parameters:

• limit (int | None)

• cursor (int | None)

• molecule_id (List[int] | None)

• molecule_hash (List[str] | None)

• molecular_formula (List[str] | None)

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

molecule_id: List[int] | None

molecule_hash: List[str] | None

molecular_formula: List[str] | None

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

class Config

Bases: object

extra = 'forbid'

validate_assignment = True

classmethod validate_lists(v)

limit: int | None

cursor: int | None

class MoleculeModifyBody(*, name=None, comment=None, identifiers=None, overwrite_identifiers=False)

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.

Parameters:

• name (str | None)

• comment (str | None)

• identifiers (Identifiers | None)

• overwrite_identifiers (bool)

name: str | None

comment: str | None

identifiers: Identifiers | None

overwrite_identifiers: bool

class Config

Bases: object

extra = 'forbid'

validate_assignment = True

class MoleculeUploadOptions(*, dummy=True)

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.

Parameters:

dummy (bool)

dummy: bool

class Config

Bases: object

extra = 'forbid'

validate_assignment = True

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