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

[E.L. W. <eg...@us...>]

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On Wednesday 24 November 2004 10:16, E.L. Willighagen wrote:
> On Tuesday 23 November 2004 22:07, Rajarshi Guha wrote:
> > I have just added the source for the gravitational indices.
> >
> > While coding this I was wondering about some things:
> >
> > * Regarding description of the descriptor, I'm placing it in the Javadoc
> > and adding references to doc/ref/cheminf.bibx. This makes sense from the
> > API documentation point of view. We do need to make some decisions
> > regarding how descriptor routines shoud return some textual information
> > regarding themselves and what type of information that should be.
>
> What about this:
>
> public Map getDescriptorSpecification() {
>     Hashtable specs =3D 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");
> }

With the suggested QSAR dictionary this would be:

specs.put("Specification-Reference",=20
"http://qsar.sourceforge.net/dicts/qsar-descriptors:gravitationalIndex");

Egon

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eg...@us...
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CDK: http://cdk.sf.net/
JChemPaint: http://jchempaint.sf.net/
Jmol: http://www.jmol.org/
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