StandardConformerGenerator
- pydantic model openff.qcsubmit.workflow_components.StandardConformerGenerator[source]
Standard conformer generator using the OFFTK and the back end toolkits.
Show JSON schema
{ "title": "StandardConformerGenerator", "description": "Standard conformer generator using the OFFTK and the back end toolkits.", "type": "object", "properties": { "type": { "title": "Type", "default": "StandardConformerGenerator", "enum": [ "StandardConformerGenerator" ], "type": "string" }, "rms_cutoff": { "title": "Rms Cutoff", "description": "The rms cut off in angstroms to be used when generating the conformers. Passing None will use the default in toolkit of 1.", "type": "number" }, "max_conformers": { "title": "Max Conformers", "description": "The maximum number of conformers to be generated per molecule.", "default": 10, "type": "integer" }, "clear_existing": { "title": "Clear Existing", "description": "If any pre-existing conformers should be kept.", "default": true, "type": "boolean" } } }
- Config
allow_mutation: bool = True
validate_assignment: bool = True
- Fields
clear_existing (bool)
max_conformers (int)
rms_cutoff (Optional[float])
type (Literal['StandardConformerGenerator'])
- field rms_cutoff: Optional[float] = None
The rms cut off in angstroms to be used when generating the conformers. Passing None will use the default in toolkit of 1.
- field max_conformers: int = 10
The maximum number of conformers to be generated per molecule.
- field clear_existing: bool = True
If any pre-existing conformers should be kept.
- 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