Subject: MIF summary

From: "Andruski, Stephen W." <[email-masked]>
Date: Fri, 9 Apr 1999 08:10:33 -0400

About a month ago I posted a question regarding the MIF format and its
status.  I only received one response from David E. Bernholdt suggesting
CML as a better way to achieve the same goal.  See the CML Web site at
http://www.xml-cml.org/ for more information.  For an example of the use
of the MIF format for computational chemistry see Mark Favas' posting to
CCL on 91/10/15 titled "Comput. chemistry archive/data exchange file
format" in the CCL archives. I am not convinced that CML is a better
solution.  In my mind MIF and CML each have advantages and
disadvantages, and may both be appropriate for different applications.
In either case, it seems there is little active interest in developing
standards.  Software support is also needed in order to clearly show the
utility of these formats and to work out the problems and limitations. 

My original question and the response are listed below.

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Original post:
Does anyone out there know the status of the MIF (Molecular Information
File) format.  Searching the CCL archives, the most recent message on
this topic I found was ~1993.  I have searched the Internet and cannot
find any information out there, though a number of years ago the format
specification and preliminary data dictionary were available (I have
copies, but no longer remember whose Web site they were on).  This file
format seems like such a good idea for the archiving and transmittal of
molecular data (MO calculations, MM calculations, multiple
conformations, X-ray data, etc.) in a single file.  Much like the CIF
format now widely used for crystallographic data, the content is
extensible using data dictionaries and could accommodate a large amount
of different data for different uses.

My gut feeling is that no group or Society has taken the lead in
promoting this file format and interest has therefor waned.  Perhaps the
ACS Division of Computers in Chemistry would be an appropriate group to
do this.  

I hope that there is some interest out there.  I will gladly summarize
the responses I get.  Thank you.

Steve Andruski
 *********************************** 
 Dr. Stephen W. Andruski
 Senior Research Chemist II
 Albany Molecular Research, Inc.
 21 Corporate Circle
 Albany, New York 12203 USA
 Tel. (518) 464-0279, Ext. 3303
 Fax (518) 464-0289
 http://www.albmolecular.com
 E-mail:  [email-masked]
  ************************************ 
*******************************************************************
Response from David E. Bernholdt:
It strikes me that the "right" way to do something like this these days
is to use XML.  Chemical Markup Language (CML) was one of the very first
XML applications (having started development before XML itself.  It is
certainly not as complete as CIF or (what I recall of) MIF, but it could
be a useful starting point or at least a source of ideas.

I think XML offers a huge potential to standardize the input and output
of many comp. chem. applications -- if people think it is useful enough
to agree to/help develop the standards.
--
David E. Bernholdt                      | Email:  [email-masked]
Northeast Parallel Architectures Center | Phone:  +1 315 443 3857
111 College Place, Syracuse University  | Fax:    +1 315 443 1973
Syracuse, NY 13244-4100                 | URL:
http://www.npac.syr.edu

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