Subject: Re: CCL:Using SGI's IRIS Explorer in Computational Chemistry

From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" <[email-masked]>
Date: Wed, 30 Mar 1994 13:19:21 -0500 (EST)

Malcolm:
	I would suggest that AVS and its Molecule Data Type are much better
for chemistry, since the data type was an integral part of the initial 
design of AVS.  It is very flexible and as such there are many ways in which
data can be stored in its various components, which are hierarchical lists.
I have a nine+ page description of how the MDT is structured if anyone is
interested (at least, how it is structured and used in the Chemistry Viewer).
In general, the MDT is an organized collection of atom-based substructure
and quantum chemical information.
	A more general description of the MDT is availabie in a chapter
by Joe Leonard in an upcoming volume on Molecular Science in the Insights
and Innovation in Data Visualization series from Manning Publications, 
Jack Bowie (DEC) and Art Olson (Scripps), editors.  Maybe if Joe is listening
he would consent to better describe the MDT by quoting from his chapter.

Doug

Douglas A. Smith
Assistant Professor, Department of Chemistry
Center for Drug Design and Development
 and
Chairman-elect, ACS Division of Computers in Chemistry

The University of Toledo
Toledo, OH  43606-3390

voice    419-537-2116
fax      419-537-4033
email    [email-masked]