poli.objective_repository.dockstring.register.DockstringProblemFactory

class poli.objective_repository.dockstring.register.DockstringProblemFactory

Problem factory for the Dockstring problem.

Dockstring is a simple API for assessing the docking score of a small molecule to a given protein [1].

get_setup_information()

Returns the setup information for the problem.

create(...)

Creates a problem instance with the specified parameters.

References

[1] “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design.”

García-Ortegón, Miguel, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, and Sergio Bacallado. Journal of Chemical Information and Modeling 62, no. 15 (August 8, 2022): 3486-3502. https://doi.org/10.1021/acs.jcim.1c01334.

__init__()

Methods

__init__()
create(target_name[, string_representation, ...])	Creates a dockstring black box function and initial observations.
get_setup_information()	Returns the setup information for the problem.