BasicResultCollection

pydantic model openff.qcsubmit.results.BasicResultCollection[source]

A class which stores a reference to, and allows the retrieval of, data from a single result record stored in a QCFractal instance.

Show JSON schema

{
   "title": "BasicResultCollection",
   "description": "A class which stores a reference to, and allows the retrieval of, data from\na single result record stored in a QCFractal instance.",
   "type": "object",
   "properties": {
      "entries": {
         "title": "Entries",
         "description": "The entries stored in this collection in a dictionary of the form ``collection.entries['qcfractal_address'] = [record_1, ..., record_N]``.",
         "type": "object",
         "additionalProperties": {
            "type": "array",
            "items": {
               "$ref": "#/definitions/BasicResult"
            }
         }
      },
      "provenance": {
         "title": "Provenance",
         "description": "A dictionary which can contain provenance information about how and why this collection was curated.",
         "default": {},
         "type": "object"
      },
      "type": {
         "title": "Type",
         "default": "BasicResultCollection",
         "enum": [
            "BasicResultCollection"
         ],
         "type": "string"
      }
   },
   "required": [
      "entries"
   ],
   "definitions": {
      "BasicResult": {
         "title": "BasicResult",
         "description": "A class which stores a reference to, and allows the retrieval of, data from\na single result record stored in a QCFractal instance.",
         "type": "object",
         "properties": {
            "type": {
               "title": "Type",
               "default": "basic",
               "enum": [
                  "basic"
               ],
               "type": "string"
            },
            "record_id": {
               "title": "Record Id",
               "description": "The unique id assigned to the record referenced by this result.",
               "type": "integer"
            },
            "cmiles": {
               "title": "Cmiles",
               "description": "The canonical, isomeric, explicit hydrogen, mapped SMILES representation of the molecule that this record was created for.",
               "type": "string"
            },
            "inchi_key": {
               "title": "Inchi Key",
               "description": "The fixed hydrogen layer InChI key generated from the ``cmiles`` representation. This may be used as a hash for the molecule referenced by this record.",
               "type": "string"
            }
         },
         "required": [
            "record_id",
            "cmiles",
            "inchi_key"
         ]
      }
   }
}

Fields

entries (Dict[str, List[openff.qcsubmit.results.results.BasicResult]])
provenance (Dict[str, Any])
type (Literal['BasicResultCollection'])

Validators

_validate_entries » entries

field type: Literal['BasicResultCollection'] = 'BasicResultCollection'

field entries: Dict[str, List[openff.qcsubmit.results.results.BasicResult]] [Required]

The entries stored in this collection in a dictionary of the form collection.entries['qcfractal_address'] = [record_1, ..., record_N].

Validated by

_validate_entries

classmethod from_datasets(datasets, spec_name='default')[source]

Retrieve the COMPLETE record ids referenced by the specified datasets.

Parameters

datasets (Union[qcportal.singlepoint.dataset_models.SinglepointDataset, Iterable[qcportal.singlepoint.dataset_models.SinglepointDataset]]) – The datasets to retrieve the records from.
spec_name (str) – The name of the QC specification that the records to retrieve should have been computed using.

Returns

A results collection object containing the record ids and a minimal amount of associated metadata such as the CMILES of the associated molecule.

Return type

openff.qcsubmit.results.results.BasicResultCollection

classmethod from_server(client, datasets, spec_name='default')[source]

Retrieve (and deduplicate) the COMPLETE record ids referenced by the specified datasets.

Parameters

client (qcportal.client.PortalClient) – The fractal client that should be used to interface with the running QCFractal instance which stores the datasets and their associated results records.
datasets (Union[str, Iterable[str]]) – The names of the datasets
spec_name (str) – The name of the QC specification that the records to retrieve should have been computed using.

Returns

A results collection object containing the record ids and a minimal amount of associated metadata such as the CMILES of the associated molecule.

Return type

openff.qcsubmit.results.results.BasicResultCollection

to_records()[source]

Returns the native QCPortal record objects for each of the records referenced in this collection along with a corresponding OpenFF molecule object.

Each molecule will contain the conformer referenced by the record.

Return type: List[Tuple[qcportal.singlepoint.record_models.SinglepointRecord, openff.toolkit.topology.molecule.Molecule]]

filter(*filters)

Filter this collection by applying a set of filters sequentially, returning a new collection containing only the retained entries.

Notes

Information about any applied filters will be stored in the provenance dictionary in the ‘applied-filters’ field. Any existing information in this field will be overwritten here.

Parameters: filters (ResultFilter) – The filters to apply, in the order to apply them in.
Returns: The collection containing only the retained entries.

Example:

>>> filtered_collection = self.filter(
>>>     RecordStatusFilter(status=RecordStatusEnum.complete),
>>>     ConnectivityFilter(tolerance=1.2),
>>>     UnperceivableStereoFilter(),
>>>     ElementFilter(allowed_elements=elements),
>>>     ConformerRMSDFilter(max_conformers=max_opt_conformers),
>>> )

property n_molecules: int: Returns the number of unique molecules referenced by this collection.

property n_results: int: Returns the number of results in this collection.

smirnoff_coverage(force_field, verbose=False)

Returns a summary of how many unique molecules within this collection would be assigned each of the parameters in a force field.

Notes

Parameters which would not be assigned to any molecules in the collection will not be included in the returned summary.

Parameters

force_field (openff.toolkit.typing.engines.smirnoff.forcefield.ForceField) – The force field containing the parameters to summarize.
verbose (bool) – If true a progress bar will be shown on screen.

Returns

A dictionary of the form coverage[handler_name][parameter_smirks] = count which stores the number of unique molecules within this collection that would be assigned to each parameter.

field provenance: Dict[str, Any] = {}: A dictionary which can contain provenance information about how and why this collection was curated.