Chemical space can be defined as the set of all stable small molecules under some practical constraints considering size, composition. Estimates of the size of drug-like chemical space range to about 10 60 for organic molecules of up to 30 heavy atoms , and the space is for all practical purposes infinite. In practice only small subsets of chemical space are explored for a variety of applications in drug discovery. Hence, partitioning chemical datasets can enable researchers to focus on specific regions of chemical space, providing insights into the underlying structure and accelerating drug discovery by targeting molecules with desirable properties.