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CIF architecture [was Re: CIF Infoset]

Many thanks for the discussion so far.

Last week I attended the CrystalGrid workshop at Southampton, UK where part 
of the discussion centered on CIF and its usage. There was rough consensus 
that a mixture of CIF and XML was a useful way forward and that the use of 
machine-understandable CIF dictionaries should be developed.

We have a close collaboration with the UK National Crystallographic Service 
at Southampton and are jointly developing an automatic cif2cml 
infrastructure. Our vision is to process CIFs automatically into chemical 
concepts and hence it is important to have clearly defined semantics. We 
are therefore developing the following infrastructure (in Java).
- a cifsaxdom tool. This can read CIFs, store them in memory, allow 
programmatic modification of this, and write CIFs. It also allows 
roundtripping (checking that the same CIF is written as was read), 
filtering, merging, sorting and transforming CIFs. We will try to 
incorporate the comments on this list and perhaps allow options (e.g. 
data_global). In any case the tool will clearly indicate what syntax is 
supported.
- a cifdic1 tool. This will support the validation of instances by 
dictionaries.
- cif2cml (which requires the semantics of the chemical concepts in the 
file). There are some areas which I hope this list can clarify.

The software - in use here and at Southampton is Openly available.

Best

P.

Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069

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