Subject: databases, archives, and perhaps XML repositories

From: Gary Kedziora <[email-masked]>
Date: Mon, 24 May 1999 19:03:27 -0500 (CDT)

I would like to explore the idea of computational chemistry
databases, and related issues.

I know that the Ecce program is an interesting and useful interface 
to a database of quantum chemistry information. There have been other 
attempts to create standard archives, like Pople's proposed archival
utility distributed with Gaussian.  Is that still alive?  Are there
large repositories of such information?

Can we get computational chemistry program developers to agree 
on a standard for disseminating information suitable for a database?

Here is a proposal.  We could create our own repositories of 
program output in XML (or some other suitable format) under
the control of our HTML server.  Then robot programs could be
developed to go out and look for that information, retrieve it,
and put it into a form suitable for a database.  Programs like
Ecce could interface the data.  We would then have a huge collaboration
by anybody who wants to participate by making their data visible
to the WWW robot.  This could be a very powerful tool.  It would
help educate us about other work in the field very quickly, and
it would reduce redundant work.  

Of course there could be more direct ways of contributing data
to a repository, but this is just an interesting idea that I 
hope stimulates a discussion.

What is currently going on out there in terms of archives and
databases?
____
Gary Kedziora // Department of Chemistry // Northwestern University 
email: [email-masked]//ph: (847)467-4857//fax: (847)491-7713