Source code for qcportal.molecules.models

from typing import Optional, List, Dict

from qcelemental.models import Molecule
from qcelemental.models.molecule import Identifiers as MoleculeIdentifiers

from ..base_models import QueryModelBase, RestModelBase, QueryIteratorBase

class MoleculeQueryFilters(QueryModelBase):
    molecule_id: Optional[List[int]] = None
    molecule_hash: Optional[List[str]] = None
    molecular_formula: Optional[List[str]] = None
    identifiers: Optional[Dict[str, List[str]]] = None

class MoleculeModifyBody(RestModelBase):
    name: Optional[str] = None
    comment: Optional[str] = None
    identifiers: Optional[MoleculeIdentifiers] = None
    overwrite_identifiers: bool = False

[docs] class MoleculeQueryIterator(QueryIteratorBase[Molecule]): """ Iterator for molecule queries This iterator transparently handles batching and pagination over the results of a molecule query. """ def __init__(self, client, query_filters: MoleculeQueryFilters): """ Construct an iterator Parameters ---------- client QCPortal client object used to contact/retrieve data from the server query_filters The actual query information to send to the server """ api_limit = client.api_limits["get_molecules"] // 4 QueryIteratorBase.__init__(self, client, query_filters, api_limit) def _request(self) -> List[Molecule]: molecule_ids = self._client.make_request( "post", "api/v1/molecules/query", List[int], body_model=MoleculeQueryFilters, body=self._query_filters, ) molecules = self._client.get_molecules(molecule_ids) return molecules