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

[Egon W. <eg...@us...>]

On Wednesday 24 November 2004 19:46, Rajarshi Guha wrote:
> On Wed, 2004-11-24 at 10:16 +0100, E.L. Willighagen wrote:
> > What about this:
> > 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?

Correct.

> 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.

See cdk.dict.DictionaryDatabase. It would be better if this would use CMLDOM, 
but haven't had time for that yet...

> > 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.

Yes, that's fine.

Egon

-- 
eg...@us...
GPG: 1024D/D6336BA6