Collect. Czech. Chem. Commun. 1991, 56, 253-257

Geometrical descriptors of molecules

Pavel Tvarůžek and Jaro Komenda

Department of Theoretical and Physical Chemistry, Masaryk University, 611 37 Brno


Individual molecules and/or their conformers are unequivocally described by the geometrical descriptors derived from the proper values of the square matrix belonging to the K graph. This graph is constructed on the basis of the bonds existing in the molecule, their relative lenghts, and dihedral angles (if the latter assume the values of 0, 90, 180, and 270°).