OpenFF QCSubmit documentation

UnperceivableStereoFilter

pydantic model openff.qcsubmit.results.filters.UnperceivableStereoFilter

A filter which will drop any records computed for molecules whose stereochemistry cannot be perceived from the associated 3D conformers when re-loading the molecule from an SDF file using the OpenFF toolkit.

This filter is mainly useful for catching edge cases whereby the stereochemistry perceived by an underlying cheminformatics toolkit does not match what the OpenFF toolkit expects.

Show JSON schema

{
   "title": "UnperceivableStereoFilter",
   "description": "A filter which will drop any records computed for molecules whose stereochemistry\ncannot be perceived from the associated 3D conformers when re-loading the molecule\nfrom an SDF file using the OpenFF toolkit.\n\nThis filter is mainly useful for catching edge cases whereby the stereochemistry\nperceived by an underlying cheminformatics toolkit does not match what the OpenFF\ntoolkit expects.",
   "type": "object",
   "properties": {
      "toolkits": {
         "title": "Toolkits",
         "description": "The OpenFF toolkit registries that should be able to perceive the stereochemistry of each conformer.",
         "default": [
            "openeye",
            "rdkit"
         ],
         "type": "array",
         "items": {
            "enum": [
               "openeye",
               "rdkit"
            ],
            "type": "string"
         }
      }
   }
}

Fields

• toolkits (List[Literal['openeye', 'rdkit']])

field toolkits: List[Literal['openeye', 'rdkit']] = ['openeye', 'rdkit']

The OpenFF toolkit registries that should be able to perceive the stereochemistry of each conformer.