Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. In this new paper [J. Comput. Aided Mol. Des. (2024), 38, 10] by Alan Kerstjens we present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators.

Many thanks to Alan Kerstjens for the nice work! The software is available from the UAMC Github page.