BasicResultCollection

class openff.qcsubmit.results.BasicResultCollection(*, entries, provenance={}, type='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.

Parameters:

entries (Dict[str, List[BasicResult]]) –
provenance (Dict[str, Any]) –
type (Literal['BasicResultCollection']) –

__init__(**data)

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:: data (Any) –
Return type:: None

Methods

`__init__`(**data)	Create a new model by parsing and validating input data from keyword arguments.
`construct`([_fields_set])	Creates a new model setting __dict__ and __fields_set__ from trusted or pre-validated data.
`copy`(*[, include, exclude, update, deep])	Duplicate a model, optionally choose which fields to include, exclude and change.
`dict`(*[, include, exclude, by_alias, ...])	Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.
`filter`(*filters)	Filter this collection by applying a set of filters sequentially, returning a new collection containing only the retained entries.
`from_datasets`(datasets[, spec_name])	Retrieve the COMPLETE record ids referenced by the specified datasets.
`from_orm`(obj)
`from_server`(client, datasets[, spec_name])	Retrieve (and deduplicate) the COMPLETE record ids referenced by the specified datasets.
`json`(*[, include, exclude, by_alias, ...])	Generate a JSON representation of the model, include and exclude arguments as per dict().
`parse_file`(path, *[, content_type, ...])
`parse_obj`(obj)
`parse_raw`(b, *[, content_type, encoding, ...])
`schema`([by_alias, ref_template])
`schema_json`(*[, by_alias, ref_template])
`smirnoff_coverage`(force_field[, verbose])	Returns a summary of how many unique molecules within this collection would be assigned each of the parameters in a force field.
`to_records`()	Returns the native QCPortal record objects for each of the records referenced in this collection along with a corresponding OpenFF molecule object.
`update_forward_refs`(**localns)	Try to update ForwardRefs on fields based on this Model, globalns and localns.
`validate`(value)

Attributes

`n_molecules`	Returns the number of unique molecules referenced by this collection.
`n_results`	Returns the number of results in this collection.
`type`
`entries`
`provenance`

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

Retrieve the COMPLETE record ids referenced by the specified datasets.

Parameters:

datasets (SinglepointDataset | Iterable[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:

BasicResultCollection

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

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

Parameters:

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 (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:

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[SinglepointRecord, 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 (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.