Upon calculating the correlation between all Jaccard Scores and the different mapping scores applied to all mappings of one method, we observed poor correlation across all mapping metric score towards the Jaccard score (with r spear < 0.35 and τ Kendall < 0.25), except for the mapping RMSD Score. In the case of the mapping RMSD Score vs. the Jaccard score, an overall r spear correlation of 0.95 and 0.82 was found for 2D Lomap and 3D Lomap, respectively (τ Kendall of 0.84 and 0.69). For Kartograf mappings, the mapping RMSD Score vs. the Jaccard score correlation was relatively poor, with an r spear of 0.47 and a τ Kendall of 0.34. This outcome was anticipated, as the core of the Kartograf atom mapper algorithm is based on an algorithm that finds the optimal atom mapping concerning geometric distances, while the Lomap approaches do not prioritize this aspect.