OpenFF QCSubmit documentation

CMILESResultFilter

pydantic model openff.qcsubmit.results.filters.CMILESResultFilter

The base class for a filter which will retain selection of QC records based solely on the CMILES ( / InChI key) associated with the record itself, and not the actual record.

If the filter needs to access information from the QC record itself the ResultRecordFilter class should be used instead as it more efficiently retrieves the records and associated molecule objects from the QCFractal instances.

Show JSON schema

{
   "title": "CMILESResultFilter",
   "description": "The base class for a filter which will retain selection of QC records based\nsolely on the CMILES ( / InChI key) associated with the record itself, and not\nthe actual record.\n\nIf the filter needs to access information from the QC record itself the\n``ResultRecordFilter`` class should be used instead as it more efficiently\nretrieves the records and associated molecule objects from the QCFractal\ninstances.",
   "type": "object",
   "properties": {}
}