Subject: Re: CCL:XML as program output?

From: "Rzepa, Henry" <[email-masked]>
Date: Thu, 20 May 1999 19:45:43 +0100

>... Look at all the crappy HTML that is out there.  Look at the
>garbage produced by PageMill or FrontPage or most any other commercial
>program.

One of the  most important aspects of  XML is that by definition, it
must be "clean". Arguably,  programs such as  PM or Frontpage 
produced highly verbose (sometimes even unclean,
or at best non standard)  HTML, of which perhaps  60% did nothing
either to enhance the content,  or really add worthwhile "style",
and to a certain extent brought "HTML" conversions into
disrepute.

If XML is to succeed, it must be followed by high quality tools,
both generic and subject specific. It was with great interest therefore
that we today converted our "XML/CML" article using the new
Office 2000 program from  Microsoft, and displayed the result
a) in a text editor and  b) in Internet Explorer 5.0.

I was very impressed, and must give  Microsoft full due for having
produced a very impressive generic tool, one on which the computational
chemistry community can build upon!

The HTML/XML  produced by  Office 2000 was clean, concise (!),
and human readable (!) under  a) above, and displayed faultlessly in
IE5 in b) above,  so much so that it was difficult to distinguish b) from the
original Word document. I emphasize that it  IS possible to 
preserve a well structured document in which the content is 
separated from the presentation, AND achieve a high level of
printed quality. Word 2000 does this by making extensive use
of  internal stylesheets, cleanly separated from the content of the 
document, and hence its ontology (meaning).  If you are in doubt, compare the original
Word rtf format with the new  XML format (or for that matter with 
Postscript).   I emphasize that  XML/CML produced by a computational
chemistry program is  fully INTER-OPERABLE  with e.g. Office 2000.
Indeed, we have verified that CML read into  Office 2000 is  100%
preserved, and suffers no loss of the type experienced by a typical
chemical  foo ==> babel ==> off ==> babel ==>  "foo"
conversion. Think what that means for preserving computational
output (well, VERY large files for one thing!!). The key word is
that holy grail of inter-operability, not only within chemistry but
outside it.  Because we have not achieved it
in 40 years of digital chemistry does not mean it cannot happen!

As XSL (eXtensible style sheets),
develop for eg chemistry, and  XQL (eXtensible query language) chemical
queries become possible (making use of RDF, the Resource Description format
and perhaps Dublin Core/ Dublin Chem type
chemical extension schemas as suggested by us), it does seem the hold
grail might be moving closer rather than further away. 

Henry Rzepa. +44 171 594 5774 (Office) +44 171 594 5804 (Fax)
http://www.ch.ic.ac.uk/rzepa/