Additional explanations, a fully worked example, geometries and symmetric sets

The Supplementary Material includes explanations of various steps in the scoring process, including the connectivity matrix, the inclusion of the inactive contribution, the extended connectivity matrix, major steps in the determination of the active bond arrangement score and a fully worked example. It also includes optimized geometries of the different calculated systems. Symmetric sets of VB structures for C5H5 and C7H7 in D5h and D7h, respectively.