schrodinger.application.transforms.scorers.preprocessor module

Preprocessors for AL-Pareto scorers.

A preprocessor is a transform that must run before certain scorers.

class schrodinger.application.transforms.scorers.preprocessor.BasePreprocessor(**kwargs)

Bases: PTransformWithConfig

Base class for preprocessing transforms.

A preprocessor runs before a set of scorers. It may run a side effect (e.g. force-field parameterization) or modify the structures it passes downstream. Either way, expand must return the structures gated on its own completion (e.g. via WaitOn for a side effect) so that downstream scorers do not run until the preprocessor is done.

Subclasses must set config_class and PREPROCESSOR_ID.

PREPROCESSOR_ID: str = None