ABSTRACT

O. Ivanciuca and J. Devillersb aDepartment of Organic Chemistry, Faculty of Chemical Technology,

University “Politehnica” of Bucharest, Oficiul 12 CP 243, 78100 Bucharest, Romania

bCTIS, 3 Chemin de la Graviere, 69140 Rillieux la Pape, France

A structure-property study that uses topological indices as structural descriptors may be divided into three main parts: the generation of a set of chemical compounds; the computation of topological indices; the generation of structure - property models. Few software incorporate all three steps, and in many instances the researcher has to use two or more programs. This situation poses problems of data interchange and compatibility between programs because the output of a software is used as input for another one. A representative list of software used in chemical structure drawing, 3-D model generation, isomers generation, and molec­ ule visualization is given. The encoding of molecular graph information into the main chemical file formats is presented with examples. The algorithms and software used for the computation of molecular graph invariants and topological indices are reviewed. Complex software, that integrate the computation of topological indices with structure-property models generation are briefly discussed.