OpenFF QCSubmit documentation

openff-qcsubmit

OptimizationResult

pydantic model openff.qcsubmit.results.OptimizationResult

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

Show JSON schema

{
   "title": "OptimizationResult",
   "description": "A class which stores a reference to, and allows the retrieval of, data from\na single optimization result record stored in a QCFractal instance.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "optimization",
         "enum": [
            "optimization"
         ],
         "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

• cmiles (str)

• inchi_key (str)

• record_id (int)

• type (Literal['optimization'])

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

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: int [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.