Figure 2

Our diffusion distance (DD) descriptor is compared to inner distance (ID) and Euclidean distance (ED). The first row shows the input four molecules with the same main chain orientation but with different surface shapes, where the arrows mark topological changes. The second row shows the DD, ID and ED descriptors. In each plot, the horizontal x-axis denotes pairwise distances, the vertical y-axis represents distance distributions, and the scale is normalized for the comparison process. Note that DD is not sensitive to shape deformation, in particular to topological changes, so four histograms are closed; in contrast, ED is strongly sensitive to deformation and ID is sensitive to topological changes.