filters x --> cml

Rzepa, Henry h.rzepa at
Thu Jul 22 15:55:40 BST 1999

>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 

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

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

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

Dr Henry Rzepa,  Dept. Chemistry,  Imperial College,  LONDON SW7 2AY;
mailto:rzepa at; Tel  (44) 171 594 5774; Fax: (44) 171 594 5804.

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