ConformerRMSDFilter

class openff.qcsubmit.results.filters.ConformerRMSDFilter(*, max_conformers=10, rmsd_tolerance=0.5, heavy_atoms_only=True, check_automorphs=True)[source]

A filter which will retain up to a maximum number of conformers for each unique molecule (as determined by an entries InChI key) which are distinct to within a specified RMSD tolerance.

Notes

  • This filter will only be applied to basic and optimization datasets. Torsion drive datasets / entries will be skipped.

  • A greedy selection algorithm is used to select conformers which are most distinct in terms of their RMSD values.

Parameters
  • max_conformers (int) –

  • rmsd_tolerance (float) –

  • heavy_atoms_only (bool) –

  • check_automorphs (bool) –

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

max_conformers

rmsd_tolerance

heavy_atoms_only

check_automorphs

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