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": "string" }, "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]])type (Literal['BasicResultCollection'])
- Validators
_validate_entries»entries
- 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.collections.dataset.Dataset, Iterable[qcportal.collections.dataset.Dataset]]) – 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
- 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.FractalClient) – 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
- 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.