ConnectivityFilter
- class openff.qcsubmit.results.filters.ConnectivityFilter(*, tolerance=1.2)[source]
A filter which will remove records whose corresponding molecules changed their connectivity during the computation, e.g. a proton transfer occurred.
The connectivity will be percived from the ‘final’ conformer (see the Notes section) using the
qcelemental.molutil.guess_connectivity
function.Notes
For
BasicResultCollection
objects no filtering will occur.For
OptimizationResultCollection
objects the molecules final connectivity will be perceived using the minimum energy conformer.For
TorsionDriveResultCollection
objects the connectivty will be will be perceived using the minimum energy conformer conformer at each grid angle.
- Parameters
tolerance (float) –
- 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
tolerance
- 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