Figure 4

Illustration of the principle concepts in the proposed molecular representation and matching. (a) The Gauss Map, (b) Embedding of a molecule in the tessellated sphere, (c) Intuition behind the surface matching approach: The three distributions contain an identical number of black and grey squares and can not be disambiguated by a property (colour)-based histogram. However, a histogram of pair-wise distances between similar colored squares, which captures their spatial distribution, can distinguish the third distribution from the first two. Such a characterization has the added advantage of being invariant to Euclidean transformations of the distribution.