Chemical graphs and their basis invariants

Molecular graph invariants are often used as molecular descriptors in 'stru cture-property' correlations. There exists an infinite number of graph inva riants. Most of them are constructed using refined mathematical operations with graphs and cannot be easily interpreted in structural or physico-chemi cal terms. So, the problem of the choice of molecular descriptors in 'struc ture-property' correlation appears. It is known that many invariants are re lated to each other by strict or approximate formulas. Thus, these descript ors reflect the same features of molecular structures. So, the following pr oblem appears: for any finite set of molecular (or arbitrarily labeled) gra phs, to find a finite set of basis invariants, such that any invariant of t hese graphs could be uniquely expressed as a linear combination of basis in variants. A solution of the above-mentioned problem and some examples are p resented in the given paper. (C) 1999 Elsevier Science B.V. All rights rese rved.