Subject: Structural Data Bases in Use

From: [email-masked] (Charles W. Ulmer, II, Ph.D.)
Date: Wed, 21 Aug 1996 15:12:13 -0400

We are currently evaluating several methods to store and analyze molecular
structures and associated data.  We would like to know what other
computational chemists in industry and academia are using for data
management.  Do you use any form of a chemical structure database to keep
records of molecular structures and associated data?  If you do use such a
database, what data do you find useful to keep and how is it organized?

For example, let's say I run a series of optimizations beginning with
semiempirical and ending with some high level ab initio method/basis, then
do some MM/MD on the system.  Now, I want to store pertinent information
with a structure drawing in some sort of (relational?) database so that the
rest of the people in my company can reference the information.  Our goal is
to keep a complete reference on all jobs run.  Each entry should have fields
for:  the contract for which the job was run, who ran the job, method of
calculation used, the specific notebook and pages, which file drawer and
file holds the hard copy, where electronic output is located, cartesian
coordinates (possibly), literature references, experimental data, ....

All this should be relatively simple for a single person to keep up, but I
manage a contract where six people in house and four subcontractors in
different states are doing calculations.  I can't spend all day doing data
entry.  I would be very interested in hearing about any experiences that you
may have on this subject.  What do other companies or research groups use to
keep track of all data generated?

For us, the database should be Windows NT based, able to import ChemWindows
structures, searchable by structure, flexible/expandable, and easy to
manage.  What commercial software would you recommend or have experience
using?  

Please respond directly to me and I will summarize.

Thanks,
Chuck
--
Charles W. Ulmer, II, Ph.D.                 |  voice: (814) 262-9091
The DASGroup, Inc.                          |    fax: (814) 262-9337
P.O. Box 5428                               |  email: [email-masked]
Johnstown, PA 15904-5428                    |

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