Re: [cml/ccml-discuss] [BlueObelisk-discuss] Proposition on new XML elements for CML

[Peter Murray-R. <pm...@ca...>]

On Sun, Mar 21, 2010 at 1:25 PM, Konstantin Tokarev <an...@ya...>wrote:

> OK. More general question: what is profit of dictionaries?
>
> XML has it's own "dictionaries": dtd, xml schema. But you actually create
> new language on top of XML which complicates readability not only by humans,
> but by programs too. Why not to keep things simple?
>

Beacuse it is not simple to represent science to a computer! It's easy to
write:

dipole="1.2"

"everyone knows" that this is a float and that the units are Debye. But
machines don't know. To them it's the same as:

version="1.2"

So at this stage we have to indicate the dataType and the units or we have
to guess. in CML we don't guess - we make it explicit.

what does "dipole" mean. Does it mean the absolute magnitude of the dipole.
Probably, but not certainly. What does:

aromatic="true"

mean? unless you have an algorithm defining "aromatic" different people will
use different definitions. and so on

The dictionaries are isomorphic with RDF and ontologies - indeed it's
possible to transform CML+dictRef into RDF+ontologies algorithmically. RDF
and ontologies are verbose and not very human-readable but they are the best
the world has got.

P.

>
> --
> Regards,
> Konstantin
>



-- 
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069