Structural Data Bases in Use

 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: culmer -AatT- ctcnet.net
 Johnstown, PA 15904-5428                    |
 Contract R&D specialists in computational chemistry, process modeling,
 synthesis and design of new compounds for organic, bioorganic, polymer and
 biotechnology.