alframework.builders.reactive_builder module

load_reactive_task(moleculeid, builder_config, rattle=True)

Loads atomic configurations for reactions from files to be used by the sampler.

Args:

moleculeid (str): System unique identifier in the database. builder_config (dict): Dictionary containing the builder parameters. ratttle(bool): If structures are perturbed slightly

Returns:

(MoleculesObject): A MoleculesObject representing the system.