Re: [Cdk-user] Can one descriptor calculation affect another?

[Noel O'B. <bao...@gm...>]

I have filed a bug report as suggested.

2008/5/1 Rajarshi Guha <rg...@in...>:
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>  On May 1, 2008, at 3:32 PM, Noel O'Boyle wrote:
>
> > The following program shows that the TPSA of the molecule with SMILES
> > "CCCN" changes when you calculate the value of the
> > autoCorrelationPolarizability descriptor. I note that there is no
> > problem if you add explicit hydrogens. However, TPSA should be
> > independent of explicit hydrogens (according to the JavaDoc for
> > CDK1.0.2). Is there any explanation for this?
> >
>
>  I assume that the autocorr descriptor is not properly making a local clone
> of the molecule. This was the case for some other descriptors which I had
> though I'd fixed. But apparently not!
>
>  As Egon, suggested, please file a bug report
>
>  - -------------------------------------------------------------------
>  Rajarshi Guha  <rg...@in...>
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>  After a number of decimal places, nobody gives a damn.
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