Chemical Equitable Partitions: A New Perspective on Molecular Symmetries and Its Implications for the Study of Structure–Property Relationships

In this work, the concept of equitable partition is applied to molecular graphs to define quantitative descriptors of the symmetry and complexity of molecules, with the ultimate goal of shedding new light on the structure–property relationships of chemical compounds and materials. The ways in which symmetry is reflected in these descriptors and their correlations with molecular properties are demonstrated using simple examples, and their potential for the prediction of properties of complex molecules is underscored.