[Cdk-devel] Re: [QSAR-devel] my list of descriptors:

[Rajarshi G. <rx...@ps...>]

On Wed, 2004-11-24 at 10:16 +0100, E.L. Willighagen wrote:

> What about this:
> 
> /**
>  * Returns a <code>Map</code> which specifies which descriptor
>  * is implemented by this class. These fields are used in the map:
>  * <ul>
>  *  <li>Specification-Reference: refers to an entry in a unique dictionary
>  *  <li>Implementation-Title: anything
>  *  <li>Implementation-Identifier: a unique identifier for this version of
>  *       this class
>  *  <li>Implementation-Vendor: CDK, JOELib, or anything else
>  * </ul>
>  */
> public Map getDescriptorSpecification() {
>     Hashtable specs = new Hashtable();
>     specs.put("Specification-Reference", "<some-namespace>:bla");
>     specs.out("Implementation-Title", this.getClass().getName());
>     specs.out("Implementation-Identifier", "$Id:$"); // taken from CVS
>     specs.out("Implementation-Vendor", "The Chemistry Development Kit");
> }
> 

This is quite an elegant way to handle the documentation of descriptors.
So is it correct to say that a function can get the Map from a given
descriptor object and then get the Spec-Ref and then using this
reference access the information from the dictionary?

Can you explain (or point to code snippets) how a function would be able
to access the information from the dictionary? That is - where is the
dictionary stored etc.


> > Joerg pointed out that some descriptors might return more complex data
> > structures. However I have always thought that descriptor values would
> > be single numbers or vectors of numbers. Can anybody correct me here in
> > this respect?
> 
> What about COMFA then? That's a 3D matrix...

Aah, I stand corrected.


> CDK had the opinion to remove all exceptions but the CDKException, but this 
> might be something we need to discuss again... because you indeed loose 
> specifiy... so, please add it. I'll start a discussion on the devel list...

I've add the DescriptorException class to the qsar package. I realize
that most (all?) CDK related exceptions are under cdk.exception. My
reasoning for placing it under cdk.qsar was that it would keep the qsar
related stuff together. 


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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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