On Mon, Feb 10, 2014 at 6:45 PM, Karol M. Langner
<karol.lang...@gmail.com>wrote:
> Hi everyone,
> @Peter and others: does NWChem write CML? I was planning to do some work
> on a NWChem parser in cclib (which will export CML itself), but if NWChem
> already writes CML that would not be a priority.
>
Bert de Jong will be able to tell you the exact poisition - but it's in
the pipeline.
I have written logfile2CML parsers for about 10 compchem codes and they are
in http://bitbucket.org/petermr/jumbo-converters. Their goal is to extract
all information from logfiles into semantic form.
Bert is coordinating the effort to create vocabularies for compchem
(Bert - what is your new email address??)
> Cheers,
> Karol
>
> --
> written by Karol M. Langner
> Mon Feb 10 13:40:55 EST 2014
>
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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