On Some Interesting Results Achieved in Chemical Graph Theory in Croatia

Prikazani su ukratko najzanimljiviji rezultati postignuti u području kemijske teorije grafova u Grupi za teorijsku kemiju Instituta "Rugjera Boškovića" posljednjih trideset i pet godina. U članku se govori o Sachsovome teoremu za konstrukciju karakterističnoga polinoma molekule, o uvođenju topologijske rezonancijske energije kao mjere aromatičnosti konjugiranih molekula, o analizi izospektralnih molekula, o razvijanju algoritama za generiranje i prebrojavanje Kekuléovih struktura, o razvoju i primjeni molekularnih deskriptora, o analizi modela konjugiranih krugova i njegovoj primjeni na fulerene, o analizi različitih graf-teorijskih matrica, o razvoju računalne metode CROMRsel za modeliranje svojstava molekula pomoću molekularnih deskriptora, o razvoju i primjeni algoritama za prebrojavanje različitih klasa molekula te o studiranju kompleksnosti molekula i kemijskih reakcija. Navedeni su brojni suradnici i gosti Grupe za teorijsku kemiju, koji su radili na problemima kemijske teorije grafova.Some interesting results achieved in chemical graph theory in Theoretical Chemistry Group at the Rugjer Bošković Institute are briefly reviewed. In the article are discussed the use of the Sachs theorem for the construction of the characteristic polynomial of molecules, the topological resonance energy as a measure of aromaticity, isospectral molecules, the development of algorithms for the generation and enumeration of Kekulé structures, the analysis of the conjugated-circuit model and its application to fullerenes, the analysis of various graph-theoretical matrices, the development of the computational method CROMRsel for modeling molecular properties by means of descriptors, the development and application of algorithms for the enumeration of various classes of molecules and the studies of the complexity of molecules and chemical reactions. Numerous co-workers and visitors that did research in chemical graph theory in Theoretical Chemistry Group are listed

Enumerating molecules.

This report is a comprehensive review of the field of molecular enumeration from early isomer counting theories to evolutionary algorithms that design molecules in silico. The core of the review is a detail account on how molecules are counted, enumerated, and sampled. The practical applications of molecular enumeration are also reviewed for chemical information, structure elucidation, molecular design, and combinatorial library design purposes. This review is to appear as a chapter in Reviews in Computational Chemistry volume 21 edited by Kenny B. Lipkowitz