poli.objective_repository.rdkit_qed.register.QEDProblemFactory

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).

create(...)#

Creates a problem instance with the specified parameters.

__init__()#

Methods

__init__()

create([string_representation, alphabet, ...])

Creates a QED black box function and initial observations.