CoverageFilter

class openff.qcsubmit.workflow_components.CoverageFilter(*, type='CoverageFilter', allowed_ids=None, filtered_ids=None, forcefield='openff_unconstrained-1.0.0.offxml')[source]

Filters molecules based on the requested force field parameter ids.

Note

  • The options allowed_ids and filtered_ids are mutually exclusive.

Parameters
Return type

None

__init__(**data)

Create a new model by parsing and validating input data from keyword arguments.

Raises ValidationError if the input data cannot be parsed to form a valid model.

Parameters

data (Any) –

Return type

None

Methods

__init__(**data)

Create a new model by parsing and validating input data from keyword arguments.

apply(molecules, toolkit_registry[, ...])

This is the main feature of the workflow component which should accept a molecule, perform the component action and then return any resulting molecules.

construct([_fields_set])

Creates a new model setting __dict__ and __fields_set__ from trusted or pre-validated data.

copy(*[, include, exclude, update, deep])

Duplicate a model, optionally choose which fields to include, exclude and change.

description()

Returns a friendly description of the workflow component.

dict(*[, include, exclude, by_alias, ...])

Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.

fail_reason()

Returns a friendly description of why a molecule would fail to pass the component.

from_orm(obj)

info()

Returns a dictionary of the friendly descriptions of the class.

is_available()

Check if any of the requested backend toolkits can be used.

json(*[, include, exclude, by_alias, ...])

Generate a JSON representation of the model, include and exclude arguments as per dict().

parse_file(path, *[, content_type, ...])

parse_obj(obj)

parse_raw(b, *[, content_type, encoding, ...])

properties()

Returns the runtime properties of the component such as parallel safe.

provenance(toolkit_registry)

Generate version information for all of the software used during the running of this component.

schema([by_alias, ref_template])

schema_json(*[, by_alias, ref_template])

update_forward_refs(**localns)

Try to update ForwardRefs on fields based on this Model, globalns and localns.

validate(value)

Attributes

type

allowed_ids

filtered_ids

forcefield

classmethod description()[source]

Returns a friendly description of the workflow component.

Return type

str

classmethod fail_reason()[source]

Returns a friendly description of why a molecule would fail to pass the component.

Return type

str

classmethod properties()[source]

Returns the runtime properties of the component such as parallel safe.

Return type

openff.qcsubmit.common_structures.ComponentProperties

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

Dict

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
Returns

A component result class which handles collecting together molecules that pass and fail the component

Return type

openff.qcsubmit.workflow_components.utils.ComponentResult

classmethod info()

Returns a dictionary of the friendly descriptions of the class.

Return type

Dict[str, str]

classmethod is_available()

Check if any of the requested backend toolkits can be used.

Return type

bool