HydrogenBondFilter

class openff.qcsubmit.results.filters.HydrogenBondFilter(*, method='baker-hubbard')[source]

A filter which will remove or retain records which were computed for molecules which match specific SMARTS patterns.

Notes

  • For BasicResultCollection objects the single conformer associated with each result record will be checked for hydrogen bonds.

  • For OptimizationResultCollection objects the minimum energy conformer associated with each optimization record will be checked for hydrogen bonds.

  • For TorsionDriveResultCollection objects the minimum energy conformer at each grid angle will be checked for hydrogen bonds.

Parameters

method (Literal['baker-hubbard']) –

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(result_collection)

Apply this filter to a results collection, returning a new collection containing only the retained entries.

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.

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

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

from_orm(obj)

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, ...])

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

method

apply(result_collection)

Apply this filter to a results collection, returning a new collection containing only the retained entries.

Parameters

result_collection (openff.qcsubmit.results.filters.T) – The collection to apply the filter to.

Returns

The collection containing only the retained entries.

Return type

openff.qcsubmit.results.filters.T

See also

openff.qcsubmit.results.BasicResultCollection.filter()