TorsionDriveResult
- pydantic model openff.qcsubmit.results.TorsionDriveResult[source]
A class which stores a reference to, and allows the retrieval of, data from a single torsion drive result record stored in a QCFractal instance.
Show JSON schema
{ "title": "TorsionDriveResult", "description": "A class which stores a reference to, and allows the retrieval of, data from\na single torsion drive result record stored in a QCFractal instance.", "type": "object", "properties": { "type": { "title": "Type", "default": "torsion", "enum": [ "torsion" ], "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
cmiles (str)
inchi_key (str)
record_id (qcportal.models.common_models.ObjectId)
type (Literal['torsion'])
- property molecule: openff.toolkit.topology.molecule.Molecule
Returns an OpenFF molecule object created from this records CMILES which is in the correct order to align with the QCArchive records.
- field record_id: qcportal.models.common_models.ObjectId [Required]
The unique id assigned to the record referenced by this result.
- field cmiles: str [Required]
The canonical, isomeric, explicit hydrogen, mapped SMILES representation of the molecule that this record was created for.
- field inchi_key: str [Required]
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.