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].
- create(...)#
Creates a problem instance with the specified parameters.
References
- [1] “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design.”
GarcĂa-OrtegĂłn, Miguel, Gregor N. C. Simm, Austin J. Tripp, JosĂ© 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.