OpenFF QCSubmit documentation

ConnectivityFilter

pydantic model openff.qcsubmit.results.filters.ConnectivityFilter

A filter which will remove records whose corresponding molecules changed their connectivity during the computation, e.g. a proton transfer occurred.

The connectivity will be percived from the ‘final’ conformer (see the Notes section) using the qcelemental.molutil.guess_connectivity function.

Notes

• For BasicResultCollection objects no filtering will occur.

• For OptimizationResultCollection objects the molecules final connectivity will be perceived using the minimum energy conformer.

• For TorsionDriveResultCollection objects the connectivty will be will be perceived using the minimum energy conformer conformer at each grid angle.

Show JSON schema

{
   "title": "ConnectivityFilter",
   "description": "A filter which will remove records whose corresponding molecules changed their\nconnectivity during the computation, e.g. a proton transfer occurred.\n\nThe connectivity will be percived from the 'final' conformer (see the Notes section)\nusing the ``qcelemental.molutil.guess_connectivity`` function.\n\nNotes:\n    * For ``BasicResultCollection`` objects no filtering will occur.\n    * For ``OptimizationResultCollection`` objects the molecules final connectivity\n      will be perceived using the minimum energy conformer.\n    * For ``TorsionDriveResultCollection`` objects the connectivty will be\n      will be perceived using the minimum energy conformer conformer at each grid\n      angle.",
   "type": "object",
   "properties": {
      "tolerance": {
         "title": "Tolerance",
         "description": "Tunes the covalent radii metric safety factor.",
         "default": 1.2,
         "type": "number"
      }
   }
}

Fields

• tolerance (float)

field tolerance: float = 1.2

Tunes the covalent radii metric safety factor.