Figure 9
Clustering analyses of generated conformers for 4 selected molecule structures. The dendrograms and reordered similarity heatmaps represent the results of the complete-linkage clustering, applying to the distance matrix populated via computing the global RMSD values between each pair of conformers in the ensembles. The blocks in the heatmaps are coloured according to the legend which represents RMSD value as colour bins. The structures for a) 1APT, b) 1TMN, c) 8GCH, and d) 1EPO are presented.