A Definitions Consider a molecular graph G = (V, E) and its space of possible conformers

Similar quantities are defined for atoms with other numbers of neighbors. See Appendix F.3 for additional In general there exist many possible such sets for a given molecular graph. With these preliminaries we now restate the proposition: Proposition 1. The calculation of Eq. 29 proceeds as follows. The conformer matching procedure, summarised in Algorithm 4, proceeds as follows.