Re: [Cdk-devel] Do not use QSAR descriptor class as helper tool (was: SMARTSParser updated)

[Jiao, D. <dj...@in...>]

It's just trying to get the valence of an atom. Code were copied from 
org.openscience.cdk.qsar.descriptors.atomic.AtomValenceDescriptor. I 
used it in the SmartsQueryTool in the calculation of the valence of each 
atom.

It'd great if the code in a general class. But I am not sure where to 
put them.

David

Rajarshi Guha wrote:
>
> On May 14, 2007, at 1:09 PM, Jiao, Dazhi wrote:
>
>> The call has been removed. I copied code from qsar to the smarts class.
>
> I haven't looked at the code yet but what was the call/code doing? If 
> it is general enough it might b worthwhile to place it in a more 
> general package (or it may already be located somewhere in the 
> hierarchy anyway)
>
>> I saw the QueryAtomContainer class and quite a few other classes in 
>> the isomorphism package are in the extra module, too. What's the 
>> extra package? It seems to me just a place for class nowhere to go.
>>
>> Are these dependencies reported during the build process? Not sure 
>> where to find developer's documenation. Could any one point me to them?
>
> One way to get an idea of the dependencies is to look at the graph 
> located at 
> http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/cdkdep.png 
>
>
> AFAIK the dependencies are handled by hand via the text files under 
> src/META-INF.
>
> -------------------------------------------------------------------
> Rajarshi Guha  <rg...@in...>
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> Finally I am becoming stupider no more
>   - Paul Erdos' epitaph
>
>