“A molecule perturbation software library and its application to study the effects of molecular design constraints” is our recent paper [J. Cheminform. (2023), 15, 89] that has just been accepted in Journal of Cheminformatics. In this work we present a software library for constrained graph-based molecule manipulation and showcase its functionality by developing a molecule generator. Such a generator designs molecules mimicking reference chemical features of differing granularity. We find that restricting molecular construction lightly, beyond the usual positive effects on drug-likeness and synthesizability of designed molecules, provides guidance to optimization algorithms navigating chemical space.

Many thanks to Alan Kerstjens for the nice work!