Rényi's divergence as a chemical similarity criterion.

In this work, a new version of Rényi's divergence is presented. The expression obtained is used as a tool to identify molecules that could share some chemical or structural properties, and a data basis set of 1641 molecules is used in this study. Our results suggest that this new form of Rényi divergence could be a useful tool that will eventually permit complementary studies in which the main goal is to obtain molecules with similar properties.