On the concept of molecular complexity

Randić, Milan; Plavšić, Dejan (2002) On the concept of molecular complexity. Croatica Chemica Acta, 75 (1). pp. 107-116. ISSN 0011-1643

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Abstract

The previous measures of the complexity of graphs, and thence molecular graphs, have been mainly based on the information content of graphs. We argue here that the two concepts, the information content of a graph and the graph complexity, are distinctive and should be differentiated. We propose a new index of molecular complexity which takes into account not only the connectivity and the closely associated structural features of molecular structure (e.g., branching, cyclicity) but also the symmetry of a molecule as the basis for the partitioning of molecular components considered for construction of the complexity measure of a graph.

Item Type:	Article
Uncontrolled Keywords:	complexity of graphs; molecular graphs; augmented valence complexity index (AVC); extended connectivity; synthetic analysis; chemical graphs; indexes; matrix; atoms; walks
Subjects:	NATURAL SCIENCES > Chemistry
Divisions:	NMR Center
Projects:	Project title Project leader Project code Project type Strukturna i biološka istraživanja novih kompleksnih spojeva Ljerka Tušek-Božić 0098035 MZOS
Depositing User:	Dejan Plavšić
Date Deposited:	19 Nov 2013 10:56
URI:	http://fulir.irb.hr/id/eprint/976

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