model openff.bespokefit.schema.smirnoff.BaseSMIRKSParameter[source]

Bases: SchemaBase, ABC

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

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)[source]

Creates a version of this class from a SMIRNOFF parameter