OpenFF QCSubmit documentation

ComponentResult

class openff.qcsubmit.workflow_components.ComponentResult(component_name, component_description, component_provenance, molecules=None, input_file=None, input_directory=None, skip_unique_check=False, verbose=True)

Class to contain molecules after the execution of a workflow component this automatically applies de-duplication to the molecules. For example if a molecule is already in the molecules list it will not be added but any conformers will be kept and transferred.

If a molecule in the molecules list is then filtered it will be removed from the molecules list.

Parameters

• component_name (str) –

• component_description (Dict[str, str]) –

• component_provenance (Dict[str, str]) –

• molecules (Optional[Union[List[openff.toolkit.topology.molecule.Molecule], openff.toolkit.topology.molecule.Molecule]]) –

• input_file (Optional[str]) –

• input_directory (Optional[str]) –

• skip_unique_check (Optional[bool]) –

• verbose (bool) –

__init__(component_name, component_description, component_provenance, molecules=None, input_file=None, input_directory=None, skip_unique_check=False, verbose=True)

Register the list of molecules to process.

Parameters

• component_name (str) – The name of the component that produced this result.

• component_description (Dict[str, str]) – The dictionary representation of the component which details the function and running parameters.

• component_provenance (Dict[str, str]) – The dictionary of the modules used and there version number when running the component.

• molecules (Optional[Union[List[openff.toolkit.topology.molecule.Molecule], openff.toolkit.topology.molecule.Molecule]]) – The list of molecules that have been possessed by a component and returned as a result.

• input_file (Optional[str]) – The name of the input file used to produce the result if not from a component.

• input_directory (Optional[str]) – The name of the input directory which contains input molecule files.

• verbose (bool) – If the timing information and progress bar should be shown while doing deduplication.

• skip_unique_check (Optional[bool]) – Set to True if it is sure that all molecules will be unique in this result

Methods

__init__(component_name, ...[, molecules, ...])	Register the list of molecules to process.
add_molecule(molecule)	Add a molecule to the molecule list after checking that it is not present already.
filter_molecule(molecule)	Filter out a molecule that has not passed this workflow component.

Attributes

filtered	Get the list of molecule that have been filtered to iterate over.
molecules	Get the list of molecules which can be iterated over.
n_conformers	The number of conformers stored in the molecules.
n_filtered	The number of filtered molecules.
n_molecules	The number of molecules saved in the result.