openff.bespokefit.schema.smirnoff.BaseSMIRKSParameter
- 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 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