poli.objective_repository.rdkit_qed.register.QEDProblemFactory

class poli.objective_repository.rdkit_qed.register.QEDProblemFactory

Problem factory for the QED problem.

The Quantitative Estimate of Druglikeness (QED) objective function returns a “continuous” version of Lipinsky’s rule of 5, which is a heuristic to evaluate the druglikeness of a molecule (discarding molecules that are e.g. too heavy).

get_setup_information()

Returns the setup information for the problem.

create(...)

Creates a problem instance with the specified parameters.

__init__()

Methods

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