Figure 13
Some shape fingerprint volume regions are mostly unused. Plot of the frequency of the shape fingerprint bit counts per fingerprint volume region for the first ten conformers of the 26,157,365 PubChem3D Compound records in the Search set, corresponding to 246,874,949 conformers. A significant percentage of the conformers do not use fingerprint reference shapes in the volume ranges 1-165, 166-199, and 200-238.