ESCHER - A COMPUTER-PROGRAM FOR THE DETERMINATION OF EXTERNAL ROTATIONAL SYMMETRY NUMBERS FROM MOLECULAR TOPOLOGY

Authors
WALTERS WP YALKOWSKY SH
Citation
Wp. Walters et Sh. Yalkowsky, ESCHER - A COMPUTER-PROGRAM FOR THE DETERMINATION OF EXTERNAL ROTATIONAL SYMMETRY NUMBERS FROM MOLECULAR TOPOLOGY, Journal of chemical information and computer sciences, 36(5), 1996, pp. 1015-1017
Citations number
9
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
36
Issue
5
Year of publication
1996
Pages
1015 - 1017
Database
ISI
SICI code
0095-2338(1996)36:5<1015:E-ACFT>2.0.ZU;2-1
Abstract
An algorithm for determining the external rotational symmetry number o f a molecule from a SMILES(1) string has been developed. ESCHER operat es by first locating the center or centers of graphical symmetry for t he molecule and the equivalence classes of atoms connected to the cent er or centers. The center(s) of graphical symmetry is the atom(s) whic h is(are) most symmetrical with respect to the connections to other at oms. These are then used to calculate the symmetry number, sigma.