CIF architecture [was Re: CIF Infoset]
Peter Murray-Rust pm286 at cam.ac.ukSun Sep 19 10:13:52 BST 2004
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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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