xml-dev - RE: filters x --> cml

["Fulton CR (Charles)" <fultoncr@ucarb.com>]

Henry,

Thanks for the response.

> Steve Zara here has written a Java based PDB to CML converter on
> 
> http://www.xml-cml.org/ 
> 
> 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? http://www.openscience.org/jmol , 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,

-charlie.


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







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