A QUICK ROBUST METHOD FOR ASSIGNING A KEKULE STRUCTURE

Authors
KEARSLEY SK
Citation
Sk. Kearsley, A QUICK ROBUST METHOD FOR ASSIGNING A KEKULE STRUCTURE, Computers & chemistry, 17(1), 1993, pp. 1-10
Citations number
6
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
17
Issue
1
Year of publication
1993
Pages
1 - 10
Database
ISI
SICI code
0097-8485(1993)17:1<1:AQRMFA>2.0.ZU;2-R
Abstract
An algorithm for assigning a valid Kekule distribution of double bonds to a structure is delineated. Working by an ordered fragmentation and disconnection approach, the algorithm is fast and can be applied succ essfully to very complicated polyaromatic structures.