BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.smirnoff.BaseSMIRKSParameter

model openff.bespokefit.schema.smirnoff.BaseSMIRKSParameter

Bases: SchemaBase, ABC

This schema identifies new smirks patterns and the corresponding atoms they should be applied to.

Fields

• attributes (Set[str])

• cached (bool)

• smirks (str)

• type (Literal['base'])

field type: Literal['base'] = 'base'

field smirks: str [Required]

The SMIRKS pattern that defines which chemical environment the parameter should be applied to.

field attributes: Set[str] [Required]

The attributes of the parameter which should be optimized.

field cached: bool = False

If the parameter was reused from a local cache rather than fit.

abstract classmethod from_smirnoff(parameter: ParameterType)

Creates a version of this class from a SMIRNOFF parameter