ABSTRACT
Let us evaluate the different properties and applications of a molecular descriptor while keeping the aforementioned requirements for descriptors in mind. We will focus on a particular descriptor type: the radial distribution function (RDF). RDF descriptors grew out of the research area of structure-spectrum correlations but are far more than simple alternative representations of molecules. The exibility of these functions from a mathematical point of view allows applying them in several other contexts. This chapter will give a theoretical overview of RDF descriptors as well as their application for the characterization of molecules, in particular for similarity and diversity tasks.
