Ss. Tratch et Ns. Zefirov, ALGEBRAIC CHIRALITY CRITERIA AND THEIR APPLICATION TO CHIRALITY CLASSIFICATION IN RIGID MOLECULAR-SYSTEMS, Journal of chemical information and computer sciences, 36(3), 1996, pp. 448-464
Citations number
62
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
The ''configurational'' approach is shown to shift several stereochemi
cal problems to the analysis of combinatorial rather than geometrical
objects. On the basis of this approach, algebraic chirality criteria f
or point 3D configurations and their superpositions (labeled, graph, a
nd molecular configurations) are deduced, The application of the sugge
sted criteria makes it possible to elaborate a new classification syst
em which is directly applied to rigid chiral objects (i.e., to fixed s
patial realizations of complete and hydrogen-depleted molecular graphs
and to skeleton, framework, and core graphs as well). Several example
s of rigid F-, G-, N-, P-, and S-chiral molecules are briefly consider
ed; the simple designation system for nonrigid molecular entities is a
lso outlined.