CoverageFilter
- pydantic model openff.qcsubmit.workflow_components.CoverageFilter[source]
Filters molecules based on the requested force field parameter ids.
Note
The options
allowed_ids
andfiltered_ids
are mutually exclusive.
Show JSON schema
{ "title": "CoverageFilter", "description": "Filters molecules based on the requested force field parameter ids.\n\nNote:\n * The options ``allowed_ids`` and ``filtered_ids`` are mutually exclusive.", "type": "object", "properties": { "type": { "title": "Type", "default": "CoverageFilter", "enum": [ "CoverageFilter" ], "type": "string" }, "allowed_ids": { "title": "Allowed Ids", "description": "The SMIRKS parameter ids of the parameters which are allowed to be exercised by the molecules. Molecules should use at least one of these ids to be passed by the component.", "type": "array", "items": { "type": "string" }, "uniqueItems": true }, "filtered_ids": { "title": "Filtered Ids", "description": "The SMIRKS parameter ids of the parameters which are not allowed to be exercised by the molecules.", "type": "array", "items": { "type": "string" }, "uniqueItems": true }, "forcefield": { "title": "Forcefield", "description": "The name of the force field which we want to filter against.", "default": "openff_unconstrained-1.0.0.offxml", "type": "string" } } }
- Config
allow_mutation: bool = True
validate_assignment: bool = True
- Fields
allowed_ids (Optional[Set[str]])
filtered_ids (Optional[Set[str]])
forcefield (str)
type (Literal['CoverageFilter'])
- field allowed_ids: Optional[Set[str]] = None
The SMIRKS parameter ids of the parameters which are allowed to be exercised by the molecules. Molecules should use at least one of these ids to be passed by the component.
- Validated by
_validate_mutually_exclusive
- field filtered_ids: Optional[Set[str]] = None
The SMIRKS parameter ids of the parameters which are not allowed to be exercised by the molecules.
- Validated by
_validate_mutually_exclusive
- field forcefield: str = 'openff_unconstrained-1.0.0.offxml'
The name of the force field which we want to filter against.
- Validated by
_validate_mutually_exclusive
- 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.
- provenance(toolkit_registry)[source]
Generate version information for all of the software used during the running of this component.
- Returns
A dictionary of all of the software used in the component along wither their version numbers.
- Parameters
toolkit_registry (openff.toolkit.utils.toolkit_registry.ToolkitRegistry) –
- Return type
- 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