RMSDCutoffConformerFilter
- pydantic model openff.qcsubmit.workflow_components.RMSDCutoffConformerFilter[source]
Prunes conformers from a molecule that are less than a specified RMSD from all other conformers
Show JSON schema
{ "title": "RMSDCutoffConformerFilter", "description": "Prunes conformers from a molecule that are less than a specified RMSD from\nall other conformers", "type": "object", "properties": { "type": { "title": "Type", "default": "RMSDCutoffConformerFilter", "enum": [ "RMSDCutoffConformerFilter" ], "type": "string" }, "cutoff": { "title": "Cutoff", "description": "The RMSD cut off in angstroms.", "default": -1.0, "type": "number" } } }
- Config
allow_mutation: bool = True
validate_assignment: bool = True
- Fields
cutoff (float)
type (Literal['RMSDCutoffConformerFilter'])
- field cutoff: float = -1.0
The RMSD cut off in angstroms.
- 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