Fig. 1

Transforming a similarity matrix to a similarity network. The upper part of the figure shows the original similarity matrix and a network representing it. The lower part of the figure shows a threshold matrix and the corresponding similarity network that was derived by applying a t = 0.7 similarity threshold on the original similarity matrix. Elements of the similarity matrix containing similarity-coefficients greater than or equal to t = 0.7 are transformed to 1. Rest of the elements of the similarity matrix are colored with light gray in the threshold matrix and their values are transformed to 0. In the resultant similarity network molecule D is a singleton because it only has molecules less similar to itself than the similarity threshold of choice