The final metric added is shape-based and illustrates the difference between the mapped region and the original molecules (refer to Figure ). Here we evaluate two different approaches to this score from the package rdkit: 70 in the first mode, the focus is on molecule shape differences called SMS using the shape protrude distance difference of the molecules, and in the second mode, the focus is on molecule shape overlap called SOS by calculating the Taninimoto shape distance of the two molecules. Figure : Geometry based scores are used to assess the mappings. The mapping RMSD describes the atom displacement due to the mapping from one state to the other. The average volume ratio quantifies the extent to which the mapped region's volume overlaps with the entire molecules, averaged across both molecules. Lastly, the shape difference is calculated for the mappings, comparing the shape difference of the mapped region and the whole molecules. Two distinct approaches were tested with varying emphases: one centered on overlap, and the other emphasizing difference of the molecule shapes.