Re: [Cdk-devel] smiles parser corrections and tests (Stefan Kuhn)

[Stefan K. <ste...@un...>]

Hi Todd,
thanks for the changes. One more problem: There are two smiles in=20
org.openscience.cdk.test.tools.HOSECodeTests which fail to read. I  found=
 the=20
problem is that the method fixAromaticBondOrders in DeduceBondSystemTool=20
return null. Shouldn't it return the original molecule if som is empty?
These smiles are also examples of smiles which take surprisingly long.
Stefan



Am Thursday 19 October 2006 22:44 schrieb Mar...@ep...:
> > From: Stefan Kuhn <ste...@un...>
> > Hi Todd,
> > first of all thanks a lot for the code. That's really an improvement
>
> for cdk!
>
> No problem- I needed it for my research purposes ;)
>
> > Question: The method removeExtraRings(IMolecule m) in
>
> DeduceBondOrderTool
>
> > returns null if an exceptin happens which causes a
>
> nullpointerexception in
>
> > line 102. I think the method should either propagate the exception or
>
> (if
>
> > this makes sense) return an empty RingSet.
> > Stefan
>
> I tried to address this (see new version in SVN)- I hope I did it right=
-
> I dont have much experience with doing Exception catching.
>
>
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--=20
Stefan Kuhn B. Sc. M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
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Tel: +49(0)221-470-7428   Fax: +49 (0) 221-470-7786
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