ALGEBRAIC CHIRALITY CRITERIA AND THEIR APPLICATION TO CHIRALITY CLASSIFICATION IN RIGID MOLECULAR-SYSTEMS

Citation
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
ISSN journal
00952338
Volume
36
Issue
3
Year of publication
1996
Pages
448 - 464
Database
ISI
SICI code
0095-2338(1996)36:3<448:ACCATA>2.0.ZU;2-U
Abstract
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.