poli.objective_repository.rdkit_qed.register

Registers the black box factory and function for QED using RDKit.

This is a registration script for the rdkit_qed problem, whose black box objective function returns the quantitative estimate of druglikeness, which is a continuous version of Lipinsky’s rule of 5.

This black box is a simple wrapper around RDKit’s Chem.QED.qed function, which returns a float between 0 and 1. We allow for both SMILES and SELFIES strings.

Classes

QEDBlackBox([string_representation, ...])	Quantitative estimate of druglikeness (QED) black box.
QEDProblemFactory()	Problem factory for the QED problem.