Constrained generation of molecular graphs

Abstract

The generation of molecular graphs by computer programs has undergone some changes. The development is reported with focus on various mathematical methods that are created and employed in this process. No attempt has been made to explicitely state and prove the theorems but this overview contains hints to the relevant literature. In particular, a new generator MOLGEN 4.0 is described that aims at highest flexibility in using constraints during the generation process and, thus, meeting the needs of practical applications