BespokeFit documentation

openff-bespokefit

openff.bespokefit.exceptions.SMIRKSTypeError

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

Bases: BespokeFitException

Raised when an incorrect smirks pattern is used to make a SMIRKS schema, eg tagged one atom in a bond smirks.

error_type = 'smirks_type_error'

header = 'SMIRKS Type Error'