For TABS, the derivative of each fitted torsion potential from ETKDGv3 was used to determine its multiplicity and define the bins characterizing its possible states. An example is shown in the Supporting Information S3. Figure shows an example of calculating TABS for a molecule's conformers: After matching the rotatable bonds to the corresponding experimental torsion profiles using SMARTS, two pieces of information are available: (i) how many torsion states are in theory possible for each identified dihedral, and (ii) the torsion bin values associated with those states. Generating the graph automorphisms for the molecule (substructure matches of the molecule onto itself) allows us to determine which TABS are symmetry equivalent at the topological level. As the example molecule has no automorphisms, we can calculate nTABS by taking the product of the number of possible states for the torsions A to E. Thus, nTABS is 96 for this molecule.