Figure in the Supplementary material illustrates that the fingerprints proposed in this work generated representative clusters for a metal-based diverse dataset. The fingerprints exhibited differences in their ability to identify diverse compounds. For example, considering the similarity average as an internal benchmark, defined as the average of each paired similarity calculated by each compound in the MetAP DB dataset, Metal-FP3 showed a higher capacity to identify diverse compounds, because only 28 compounds (45%) exhibited an equal or higher similarity than the similarity average, followed by the Metal-FP1 (with 32 compounds; 52%), and Metal-FP2 (with 35 compounds; 57%). Namely, the Metal-FP3 allows the better identification of small differences between diverse metal-based compounds.