The pairwise similarity was calculated using OpenEye's FastROCS. Ten conformers per molecule were calculated using OpenEye's OMEGA tool with the "strict" flag set to false. These were used as input for calculating the square distance matrix using FastROCS and the provided Python script ("ShapeDistanceMatrix.py"). This matrix was transformed into an array and clustered using HDBSCAN (metric = "precomputed", min_cluster_size = 10, cluster_selection_method = "leaf"). The representative for each cluster was calculated using the previously calculated FastROCS similarities.