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"
         }
      }
   }
}

Fields

smiles_to_exclude (Optional[List[str]])
smiles_to_include (Optional[List[str]])

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