COMPARABILITY GRAPHS AND MOLECULAR PROPERTIES: IV. GENERALIZATIONS AND APPLICATIONS*

摘要: The development of a recently proposed method for calculating molecular properties is outlined. approach based on the idea constructing optimized compound samples structure—property or structure-activity correlations by means so—called comparability graphs (CG) isomeric compounds. A dynamic principle devised, proceeding from series standard rearrangements described in graph—theoretical terms as rules branching and cyclicity. An extension presented both construction CG's their combination variable numbers atoms. applied to various physico-chemical properties, which are thus divided into three groups according degree they conditioned topology. Wiener topological index shown produce highly linear correlation with alkane critical densities volumes, well heats entropies vaporization.