RotorFilter

pydantic model openff.qcsubmit.workflow_components.RotorFilter[source]

Filters molecules based on the maximum and or minimum allowed number of rotatable bonds.

Note

Rotatable bonds are torsions found using the find_rotatable_bonds method of the openforcefield.topology.Molecule class.

Show JSON schema

{
   "title": "RotorFilter",
   "description": "Filters molecules based on the maximum and or minimum allowed number of rotatable bonds.\n\nNote:\n    Rotatable bonds are torsions found using the `find_rotatable_bonds` method of the\n    openforcefield.topology.Molecule class.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "RotorFilter",
         "enum": [
            "RotorFilter"
         ],
         "type": "string"
      },
      "maximum_rotors": {
         "title": "Maximum Rotors",
         "description": "The maximum number of rotatable bonds allowed in the molecule, if `None` the molecule has no maximum limit on rotatable bonds.",
         "default": 4,
         "type": "integer"
      },
      "minimum_rotors": {
         "title": "Minimum Rotors",
         "description": "The minimum number of rotatble bonds allowed in the molecule, if `None` the molecule has no limit to the minimum number of rotatble bonds.",
         "type": "integer"
      }
   }
}

Config

allow_mutation: bool = True
validate_assignment: bool = True

Fields

maximum_rotors (Optional[int])
minimum_rotors (Optional[int])
type (Literal['RotorFilter'])

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

field maximum_rotors: Optional[int] = 4: The maximum number of rotatable bonds allowed in the molecule, if None the molecule has no maximum limit on rotatable bonds.

field minimum_rotors: Optional[int] = None: The minimum number of rotatble bonds allowed in the molecule, if None the molecule has no limit to the minimum number of rotatble bonds.

classmethod description()[source]

Returns a friendly description of the workflow component.

Return type: str

classmethod fail_reason()[source]

Returns a friendly description of why a molecule would fail to pass the component.

Return type: str

classmethod properties()[source]

Returns the runtime properties of the component such as parallel safe.

Return type: openff.qcsubmit.common_structures.ComponentProperties

apply(molecules, toolkit_registry, processors=None, verbose=True)

This is the main feature of the workflow component which should accept a molecule, perform the component action and then return any resulting molecules.

Parameters

molecules (List[openff.toolkit.topology.molecule.Molecule]) – The list of molecules to be processed by this component.
toolkit_registry (openff.toolkit.utils.toolkit_registry.ToolkitRegistry) – The openff.toolkit.utils.ToolkitRegistry which declares the available backend toolkits to be used.
processors (Optional[int]) – The number of processor the component can use to run the job in parallel across molecules, None will default to all cores.
verbose (bool) – If true a progress bar should be shown on screen.

Returns

A component result class which handles collecting together molecules that pass and fail the component

Return type

openff.qcsubmit.workflow_components.utils.ComponentResult

classmethod info()

Returns a dictionary of the friendly descriptions of the class.

Return type: Dict[str, str]

classmethod is_available()

Check if any of the requested backend toolkits can be used.

Return type: bool

provenance(toolkit_registry)

This component calls the OFFTK to perform the task and logs information on the backend toolkit used.

Parameters: toolkit_registry (openff.toolkit.utils.toolkit_registry.ToolkitRegistry) – The openff.toolkit.utils.ToolkitRegistry which declares the available toolkits for the component.
Returns: A dictionary containing the version information about the backend toolkit called to perform the task.
Return type: Dict