filters x --> cml

[Rzepa, Henry]

>I'm currently trying to write some Java based programs to get some chemistry
>structure file formats converted into cml. I was wondering if other had
>already done the same. Specifically any guassian 9x --> cml examples would
>be great to see.
>
>[Sorry if this is the wrong list, but cml is very related to xml]


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

I believe converters written  in Perl exist at the VSMS site at

http://www.vsms.nottingham.ac.uk/biodom/

we would greatly welcome any initiative to produce a  G94/98
converter.

Also on the  cards is a  MOPAC2000 converter (a little way off yet).

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




Dr Henry Rzepa,  Dept. Chemistry,  Imperial College,  LONDON SW7 2AY;
mailto:rzepa at ic.ac.uk; Tel  (44) 171 594 5774; Fax: (44) 171 594 5804.
URL: http://www.ch.ic.ac.uk/rzepa/ 

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