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 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
- classmethod fail_reason()[source]
Returns a friendly description of why a molecule would fail to pass the component.
- Return type
- classmethod properties()[source]
Returns the runtime properties of the component such as parallel safe.
- 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
- 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