FilterEntry
- pydantic model openff.qcsubmit.datasets.FilterEntry[source]
A basic data class that contains information on components run in a workflow and the associated molecules which were removed by it.
Show JSON schema
{ "title": "FilterEntry", "description": "A basic data class that contains information on components run in a workflow and the associated molecules which were\nremoved by it.", "type": "object", "properties": { "component": { "title": "Component", "description": "The name of the component ran, this should be one of the components registered with qcsubmit.", "type": "string" }, "component_settings": { "title": "Component Settings", "description": "The run time settings of the component used to filter the molecules.", "type": "object" }, "component_provenance": { "title": "Component Provenance", "description": "A dictionary of the version information of all dependencies of the component.", "type": "object", "additionalProperties": { "type": "string" } }, "molecules": { "title": "Molecules", "type": "array", "items": { "type": "string" } } }, "required": [ "component", "component_settings", "component_provenance", "molecules" ] }
- Config
allow_mutation: bool = True
arbitrary_types_allowed: bool = True
json_encoders: dict = {<class ‘numpy.ndarray’>: <function DatasetConfig.Config.<lambda> at 0x7f2da9e5f380>, <enum ‘Enum’>: <function DatasetConfig.Config.<lambda> at 0x7f2da9ea5bc0>}
validate_assignment: bool = True
- Fields
component (str)
component_provenance (Dict[str, str])
component_settings (Dict[str, Any])
molecules (List[str])
- field component: str [Required]
The name of the component ran, this should be one of the components registered with qcsubmit.
- field component_settings: Dict[str, Any] [Required]
The run time settings of the component used to filter the molecules.
- field component_provenance: Dict[str, str] [Required]
A dictionary of the version information of all dependencies of the component.
- field molecules: List[str] [Required]
- add_molecule(molecule)[source]
Add a molecule to this filter.
- Parameters
molecule (openff.toolkit.topology.molecule.Molecule) –
- Return type
None