Opinions on comments as part of the content
peter murray-rust pm286 at cam.ac.ukThu Mar 8 18:37:42 GMT 2007
- Previous message: Opinions on comments as part of the content
- Next message: General CIF/STAR feature questions
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
At 10:37 08/03/2007, Brian McMahon wrote: >A lot of good stuff in this discussion. One thing it brings out >is the dichotomy between the "simple" approach - stick a CIF in vi, >memorise the CIF dictionaries, stick in a few comments to remind >other readers why we've done something that way - and the "formal" >approach of mechanise all i/o with reference to dictionaries >and/or stylesheets. CIF sits astride both camps, albeit somewhat >awkwardly. The editorial staff at the IUCr can edit and manipulate >small-molecule CIFs pretty well, and a generation of Acta C/E >authors can also do so, with varying levels of proficiency. The >editorial staff at RCSB can even do it with mmCIFs, but the >complexity of a full structure description in an mmCIF stretches >people to the limit, and in collections of data sets, whether >coreCIF or mmCIF, we really do need formal validation mechanisms. > Just to say that we have recently run CIFDOM over a large number of CIFs from Acta and applied dictionary validation. We can validate against enumerations, limits and data types (effectively only numb as char fits everything). The level of errors is very low - there are, I think, one or two places where there are non-numeric item values where they should be numb. The level of non-conformance from CIFs directly from crystallographic laboratories is considerably higher and shows evidence of hand- and template-based editing. We shall be making these tools public if authors wish to check at an earlier stage. P. Peter Murray-Rust Unilever Centre for Molecular Sciences Informatics University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK +44-1223-763069
- Previous message: Opinions on comments as part of the content
- Next message: General CIF/STAR feature questions
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the comcifs mailing list