> In practice, of course, Jmol will get > a file with "fractional charge" and you have no idea of the provenance. > Only CML can resolve that.
So, why doesn't CML define a 'fractional charge' field, ... with some kind of flexible identifier for identifying the type of calculation used to determine the fractional charge?
Because we want to avoid bloat. An atom can have (at least). fractional charge nmr shift moessbauer shift voronoi polyhedron superdelocalisaibility hyperconjugation polarisability color font label hundreds of electrotopological descriptors, etc. multipole moments nuclear quadrupole splitting excited nuclear states exafs spectroscopy esr hyperfine coupling constatnts
and probably hundreds more
In different chemical subdomains these have different importance. If you include some, you are arbitrary.
CML took an early decision only to formalise those concepts which were required to describe *what the molecule is*. The things above, though highly important are not required for that. They can all be included through dictionaries. The dictionaries can be split do that different sub groups can choose the most relevant
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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