Layer matrices and distance property descriptors
Mircea Vasile Diudea, Oleg Ursu · INDIAN JOURNAL OF CHEMISTRY- SECTION A · 2003
Several topological indices-numerical descriptors encoding topological attributes of a molecular graph have been used both in graph discriminating analysis and correlating studies for modeling a variety of physico-chemical properties and biological activities. However, only few software packages, viz., CODESSA, MOLCONN Z, DRAGON, TOSS MODE and POLLY, are available for calculating topological indices. These incorporate correlating analysis statistics, as well. The TOPOCLUJ software package is designed to calculate topological descriptors from topological matrices and/or polynomials. Several weighting schemes including group electronegativity, group mass and partial charges are proposed. Topological indices derived from the matrices like adjacency, connectivity, distance, detour, distance-path, detour-path, Cluj, their reciprocal matrices, walk-matrices, walk-operated matrices, layer- and shell-matrices have been successfully used in correlating studies and graph discriminating analysis during the last decade. Several novel topological matrices, like distance-path, Cluj (with its variants), layer-matrices, walk matrix, walk (triple matrix) operator, characteristic and property polynomials, and the corresponding topological descriptors may be calculated by the TOPOCLUJ software package.