UnperceivableStereoFilter
- class openff.qcsubmit.results.filters.UnperceivableStereoFilter(*, toolkits=['openeye', 'rdkit'])[source]
A filter which will drop any records computed for molecules whose stereochemistry cannot be perceived from the associated 3D conformers when re-loading the molecule from an SDF file using the OpenFF toolkit.
This filter is mainly useful for catching edge cases whereby the stereochemistry perceived by an underlying cheminformatics toolkit does not match what the OpenFF toolkit expects.
- __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
toolkits- 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