At 10:22 01/07/2004 +0200, Eric Jain wrote: >>CMLRSS already does this for CML (sic). > >CMLRSS allows any CML data to be represented directly in RDF. Correct? I don't think so. If you mean "are all CML primitives represented in RDF?" - i.e. at the atom and bond level, then no. This is an interesting idea and was suggested to me by Tim Berners-Lee a year or two ago. In principle one could rewrite chemical informatics software completely in RDF triples. However I suspect that at present the overhead both in terms of recoding and performance would be enormous. If I want to diagonalise a matrix (e.g. in quantum mechanics) I look to procedural code, not RDF. I can see that computation of molecular mass could be RDF-ised. In principle the RDF-isation of chemical substructure search could also be done. I suspect that RDF has to use some primitives eventually and we have set the chemical level reasonably high. Does this answer the Q? :-) P. Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069Received on Wednesday, 7 July 2004 14:50:54 UTC
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