BespokeFit documentation

openff-bespokefit

openff.bespokefit.exceptions.MissingTorsionTargetSMARTS

exception openff.bespokefit.exceptions.MissingTorsionTargetSMARTS(message: str)

Bases: BespokeFitException

Raised when a workflow is fitting torsions but has no way to determine which ones.

error_type = 'missing_torsion_target_smarts'

header = 'Missing Torsion Target SMARTS'