SMILESFilter
- pydantic model openff.qcsubmit.results.filters.SMILESFilter[source]
A filter which will remove or retain records which were computed for molecules described by specific SMILES patterns.
Show JSON schema
{ "title": "SMILESFilter", "description": "A filter which will remove or retain records which were computed for molecules\ndescribed by specific SMILES patterns.", "type": "object", "properties": { "smiles_to_include": { "title": "Smiles To Include", "description": "Only QC records computed for molecules whose SMILES representation appears in this list will be retained. This option is mutually exclusive with ``smiles_to_exclude``.", "type": "array", "items": { "type": "string" } }, "smiles_to_exclude": { "title": "Smiles To Exclude", "description": "Any QC records computed for molecules whose SMILES representation appears in this list will be discarded. This option is mutually exclusive with ``smiles_to_include``.", "type": "array", "items": { "type": "string" } } } }
- field smiles_to_include: Optional[List[str]] = None
Only QC records computed for molecules whose SMILES representation appears in this list will be retained. This option is mutually exclusive with
smiles_to_exclude
.- Validated by
_validate_mutually_exclusive
- field smiles_to_exclude: Optional[List[str]] = None
Any QC records computed for molecules whose SMILES representation appears in this list will be discarded. This option is mutually exclusive with
smiles_to_include
.- Validated by
_validate_mutually_exclusive
- 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