Here, we chose to use the heavy-atom RMSD to qualitatively validate our approach. As we would expect two conformers with equal TABS to be similar to each other, we would expect a low RMSD value for this pair. Similarly, we would expect conformers with different TABS to have higher RMSD values. The RMSD distributions of different and equal TABS for molecules with low, medium, and high flexibility are shown in Figure . As expected, these distributions follow the predicted trend with much lower RMSD values between conformers in the same TABS category. To quantify these results, confusion matrices were constructed using fixed RMSD cutoffs between 0.2 Å and 2.4 Å to classify two conformers as equal or unequal. The TABS categorization of whether conformers are the same or different remains the same regardless of how the RMSD-based categorization changes.