OpenFF QCSubmit documentation

MinimumConformersFilter

pydantic model openff.qcsubmit.results.filters.MinimumConformersFilter

A filter that will only retain molecules that have at least a specified number of conformers present in the result collection.

Notes

• This filter will only be applied to basic and optimization datasets. Torsion drive datasets / entries will be skipped.

Show JSON schema

{
   "title": "MinimumConformersFilter",
   "description": "A filter that will only retain molecules that have at least a specified number\nof conformers present in the result collection.\n\nNotes:\n    * This filter will only be applied to basic and optimization datasets.\n      Torsion drive datasets / entries will be skipped.",
   "type": "object",
   "properties": {
      "min_conformers": {
         "title": "Min Conformers",
         "description": "The minimum number of conformers that must be found in order to retain a molecule and it's associated records.",
         "default": 2,
         "type": "integer"
      }
   }
}

Fields

• min_conformers (int)

field min_conformers: int = 2

The minimum number of conformers that must be found in order to retain a molecule and it’s associated records.