Molecule

class MoleculeQueryFilters

Bases: QueryModelBase

Fields

Field	Type	Required	Default
cursor	int | None	No	None
identifiers	dict[str, list[str]] | None	No	None
limit	int | None	No	None
molecular_formula	list[str] | None	No	None
molecule_hash	list[str] | None	No	None
molecule_id	list[int] | None	No	None

Validators

Validator	Mode	Fields
validate_lists	before	limit, cursor

molecule_id: list[int] | None

molecule_hash: list[str] | None

molecular_formula: list[str] | None

identifiers: dict[str, list[str]] | None

classmethod validate_lists(v)

limit

cursor

class MoleculeModifyBody

Bases: RestModelBase

Fields

Field	Type	Required	Default
comment	str | None	No	None
identifiers	Identifiers | None	No	None
name	str | None	No	None
overwrite_identifiers	bool	No	False

name: str | None

comment: str | None

identifiers: Identifiers | None

overwrite_identifiers: bool

class MoleculeUploadOptions

Bases: RestModelBase

Fields

Field	Type	Required	Default
dummy	bool	No	True

dummy: bool

class MoleculeQueryIterator

Bases: QueryIteratorBase[Molecule]

Iterator for molecule queries

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

__init__(client, query_filters)

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