Molecular Structure Generation and its Potential for Environmental Analytics

Abstract

Structure generation algorithms are an important means to construct virtual chemical compound spaces on the level of constitutions. In this presentation some of the most essential principles of exhaustive and non-redundant structure enumeration will be reviewed: starting from simple labeled graphs we will see how to avoid isomorphic duplicates, introduce structural constraints and how to generate molecular graphs in an efficient way. As an application structure generators provide candidate structures for approaches towards automated structure elucidation. In environmental analytics such approaches are often based on mass spectrometry measurements. Some recent developments in this area will be summarized.