filters x --> cml

Fulton CR (Charles) fultoncr at
Thu Jul 22 17:05:33 BST 1999


Thanks for the response.

> Steve Zara here has written a Java based PDB to CML converter on
> where the Java source, and the  CML DTD etc will be available
> from midnight tonite
great that will be a good start. I'll keep a watch out for it. I think the
DTD (5-15-99 v) is already up though, or is this a new one?

> finally, Peter Murray-Rust wrote a batch of converters about  2
> years ago which are in need of updating. More details of those on
> request
Yes I would really like to see some of those converters, or details about
them. I have seen mention of converter tools somewhere in the faqs, Jumbo,
or the new Part I: basic princ. document I just can't remember where. From
what I could tell there is a forthcoming paper, that is going to talk about
some of these converters and the DTD in detail?

I also wanted to mention that the Part I: Basic Principles document is
great, having read a lot of books and websites on xml lately, this gave me a
really good outlook on how cml is tied with xml, write programs to use it,
etc. Looking forward to seeing parts 2-? Any idea on when your paper in
Journal of Chem. Info and Comp. Sci. will be released?

We have been spending quite a bit of time here getting "up to speed" with
xml/cml and for me using Java to develop applications for that purpose. I am
interested in writing converters for DMOL3 (car), Gaussian 94/98 (not sure -
fchk or output), and the CAChe (molstruct) file format. I would prefer to
write them in Java. I think that cml will be the "glue" data format for the
overload of current structures and data that we currently have. 

Have you seen the JMol project? , this is
sort of a java replacement for xmol. It is a very nice program and coming
along very nicely. They have incorporated cml very well. Ofcourse you
probably knew all of that already.

thanks for the info,


Charles Fulton
Information Technician
Union Carbide Corporation
S. Charleston, WV p:(304-747-3175)

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