How Do We Compute Diversity

As explained in Section 9.1.3, a universal definition of similarity or diversity of a set of molecules is not possible. For this reason, the diversity computation algorithm is split into several computational steps, and every step must be adapted to the given problem (see Fig. 4). The major steps are  

Every particular study looks at just some of the structural properties and neglects others. To ensure that the initial aim of the library design is achieved, a critical interpretation of the results is essential. 

---