AN EXPLICIT REPRESENTATION OF MOLECULAR-GEOMETRY AND TOPOLOGY FOR SMALL MOLECULES

Authors
TOMCZAK J
Citation
J. Tomczak, AN EXPLICIT REPRESENTATION OF MOLECULAR-GEOMETRY AND TOPOLOGY FOR SMALL MOLECULES, Journal of chemical information and computer sciences, 35(2), 1995, pp. 199-202
Citations number
14
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
35
Issue
2
Year of publication
1995
Pages
199 - 202
Database
ISI
SICI code
0095-2338(1995)35:2<199:AEROMA>2.0.ZU;2-3
Abstract
A novel method for the representation of the geometry and constitution of chemical structures is presented. It enables both molecular topolo gy manipulation and geometry calculation. The concepts of weighted bon d-valence (WBV) and weighted oriented bond-valence (WOBV) graphs are a lso introduced. An application to the representation of the elements o f the inverse kinetic energy matrix is described as an example.