COMPUTER-ASSISTED MECHANISTIC EVALUATION OF ORGANIC-REACTIONS .25. STRUCTURE DIAGRAM POSITIONING

Authors
HELSON HE JORGENSEN WL
Citation
He. Helson et Wl. Jorgensen, COMPUTER-ASSISTED MECHANISTIC EVALUATION OF ORGANIC-REACTIONS .25. STRUCTURE DIAGRAM POSITIONING, Journal of chemical information and computer sciences, 34(4), 1994, pp. 962-971
Citations number
3
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
34
Issue
4
Year of publication
1994
Pages
962 - 971
Database
ISI
SICI code
0095-2338(1994)34:4<962:CMEOO.>2.0.ZU;2-V
Abstract
As part of a procedure to improve the appearance of structure diagrams produced by the CAMEO program, a technique has been developed for dis tributing molecules evenly about the computer's display. Them are two stages: first, the molecules are located strategically in complementar y, noninterfering positions; second, they are dynamically scattered us ing a force field-like approach. A ''jumping heuristic'' solves some d ifficult fits.