MDFactoryMDFactory

parametrization

Pydantic models for force field parametrization configuration and results.

attributeAbsoluteFilePath
= Annotated[FilePath, AfterValidator(validate_absolute_path)]
attributeParametrizationConfig
= Annotated[Annotated[SmirnoffConfig, Tag('smirnoff')] | Annotated[CgenffConfig, Tag('cgenff')], Discriminator('type')]
funcvalidate_absolute_path(path)
parampathPath

Returns

None