Fig. 2

A schematic of the Gypsum-DL algorithm for generating ring-conformational forms. a Create multiple 3D variants using ETKDG and UFF optimization. b Extract the rings. c Collect the coordinates of the ring atoms. d Construct ring fingerprints by calculating the RMSD between each ring and the corresponding ring of the first model. e, f Use k-means clustering to identify unique ring fingerprints. The small circles on the graphs represent fingerprints, the larger dashed circles represent clusters, and the black circles represent the most central fingerprint of each cluster. g The central fingerprints correspond to geometrically unique models