ConnectivityFilter

pydantic model openff.qcsubmit.results.filters.ConnectivityFilter[source]

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.

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