Dear Igor,
here is a review on topological indices:-
Randic, M. (1992): In search of structural invariants.
J. Math. Chem. 9, 97-146.
You could also check out the following:-
Klopman, G. and Henderson, R.V., J. Math. Chem. 7, 187-216 (1991)
Mercier, M. et al, Eur. J. Med. Chem. 26, 575-592 (1991)
Perhaps someone else could give you more up-to-date references
(I played with these a few years ago).
Best of luck,
Andras
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