From rsefeck@watson.ibm.com  Wed Jan 13 08:38:09 1993
Message-Id: <199301131906.AA05508@oscsunb.ccl.net>
Date: Wed, 13 Jan 93 13:38:09 EST
From: rsefeck@watson.ibm.com
To: chemistry@ccl.net
Subject: data-flow programs for molecular modeling


 I would like to add some comments on the issue of data-flow
 programs and importing data from various modeling and
 Ab-initio programs.
 One of the advantages I found of the IBM Data Explorer Program is the way in
 which data is handled ie... Data Explorer has a true data model, the data
 is self describing and as a result importing data into DX is relatively
 painless. Regualar grided data like electron densities, Potential fields
 results of MO calculations etc. are easily handled with the addition of
 a few lines of header information.
 Molecular geometries require a list of X,Y,Z's and a connection table
 which is a bit more work but over all I have not found a need to have
 specific filters for importing various chemistry data types.
 What's nice with a true data model is that multiple data types and be imported
 together to do some correlative analysis .