schrodinger.application.transforms.scorers.ffbuilder module

FFBuilder preprocessor for AL-Pareto scorers.

Generates missing force field parameters before scoring by running the RunFFBuilder transform over the incoming structures.

class schrodinger.application.transforms.scorers.ffbuilder.FFBuilderPreprocessorConfig(*, input_opls_archive: ~typing.Optional[~pathlib.Path] = None, output_opls_archive: ~pathlib.Path, cli_args: list[str] = <factory>, jobname: str | None = None, host: str | None = None, sub_host: str | None = None, schrodinger_path: str = <factory>, additional_inputs: list[typing.Annotated[pathlib.Path, PathType(path_type='file')]] = <factory>)

Bases: FFBuilderConfig

Configuration for the FFBuilderPreprocessor.

Parameters:

additional_inputs – Paths to structure files whose contents are added to the structures fed to ffbuilder

additional_inputs: list[typing.Annotated[pathlib.Path, PathType(path_type='file')]]
model_config: ClassVar[ConfigDict] = {'frozen': True}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

class schrodinger.application.transforms.scorers.ffbuilder.FFBuilderPreprocessor(**kwargs)

Bases: BasePreprocessor

Generate missing force field parameters before scoring.

Runs ffbuilder over the incoming structures (and any additional_inputs) and passes the original structures through unchanged, gated on the ffbuilder run’s completion.

PREPROCESSOR_ID: str = 'ffbuilder'
config_class

alias of FFBuilderPreprocessorConfig

__init__(**kwargs)

Initialize the transform with configuration.

All keyword arguments are passed to the config_class constructor to create a validated configuration instance stored as self.config.

Parameters:

  • _config – An existing configuration model

  • kwargs – Configuration parameters for the config_class

Raises:

  • AttributeError – If config_class is not defined on the subclass

  • ValueError – If _config is combined with kwargs

  • ValidationError – If the configuration parameters are invalid

expand(structures)