[Kalzium] [Blue-obelisk] Merging my data-file with your repository

[Carsten Niehaus]

On Thursday 15 September 2005 14:18, Egon Willighagen wrote:
> On Tuesday 13 September 2005 10:57 am, Carsten Niehaus wrote:

Moin moin

> The BO has updated this methodology, and I would like to ask the Kalzium
> people to have a look at it, and to see wether it makes sense to them.
>
> An example of how the Kalzium data could look like in the schema:
>
> Isotope data (CDK CVS -> src/org/openscience/cdk/config/data/isotope.xml):
>
>     <isotopeList id="H">
>         <isotope id="H1" isotopeNumber="1" elementType="H">
>             <abundance dictRef="cdk:relativeAbundance">100.0</abundance>
>             <scalar dictRef="cdk:exactMass">1.00782504</scalar>
>             <scalar dictRef="cdk:atomicNumber">1</scalar>
>         </isotope>
>         <isotope id="H2" isotopeNumber="2" elementType="H">
>             <abundance dictRef="cdk:relativeAbundance">0.015</abundance>
>             <scalar dictRef="cdk:exactMass">2.01410179</scalar>
>             <scalar dictRef="cdk:atomicNumber">1</scalar>
>         </isotope>
>     </isotopeList>

Well, of course this is far more complicated. But that is actually a good 
thing because it is also far more advanced XML and will help us to be more 
scientific!

[snip]

>   <elementType id="H">
>       <label dictRef="cas:id">1333-74-0</label>
>       <scalar dataType="xsd:Integer" dictRef="cdk:group">1</scalar>
>       <scalar dataType="xsd:Integer" dictRef="cdk:period">1</scalar>

Does "scalar" have a specific meaning in XML? I find the name a bit strange.

[snip]

> E.g. problems with the below values are:
>
>                 <radius>
>                         <covalent>37.3</covalent>
>                         <atomic>25</atomic>
>                         <vdw>120</vdw>
>                         <bondxx>74.130</bondxx>
>                         <ionic charge="-1">208</ionic>
>
> As defined by which methods/definitions?

I don't understand the question.

>
>                 </radius>
>                 <orbits>1s1</orbits>
>                 <oxydation>+1.(-1)</oxydation>
>                 <family>Non-Metal</family>
>                 <abundance>1520</abundance>
>
> with what scale?

Scale? Abundance is ppm. The others don't have a scale.

> The CML-based equivalent would be something like:
>
> <radius>
>   <vdw dictRef="emboss:vdw">120</vdw>
> </radius>
>
> where the 'emboss' dictionary would explain how it defines the vdw.

Yes, perfect. I have no idea how to look the dictRef up but I bet that is not 
to complicated as Qt's xml-support is pretty good ;-)

Short answer: I am 100% fine with your xml-style/nameing/techniques.

Carsten
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