Similar ligands can occur in arbitrary order in a dataset, so we developed additional visualization tools to aid in the selection of 𝜖. When similar ligands are far apart in the heatmap, bands far away from the diagonal will be present, as seen in Fig. , from about mol_0 to mol_119. HiMap depicts the clustered regions calculated by DBSCAN at the chosen 𝜖. In the cluster region plots in Figs.