I think there is a misunderstanding :) let's clarify what I said then,
because I realize I wasn't very clear:
When I say that an Exception is thrown, I mean that the getException()
returns an actual exception. And when I say that sometimes, NaN value are
returned, I mean that indeed, for descriptors mixing 2D and 3D descriptors,
the results are not null but contains both NaN and valid output values.
Which is consistent with what you said, so I don't think there is a any bug
here :)
Anyways, I think the 2D / 3D coordinates checks could be improved (removed
?). I've experienced a lot of cases where planar molecules are perceived as
2D molecules and thus can't be used with 3D descriptors.
2011/7/7 Rajarshi Guha <[email protected]>
> Hmm, that shouldn't be happening :(
>
> On Thu, Jul 7, 2011 at 12:37 PM, Vincent Le Guilloux
> <[email protected]> wrote:
> >
> > Quoting Egon Willighagen <[email protected]>:
> >
> >>> Let's take a concrete example in the CDK: when computing 3D
> >>> descripors, most of the classes in charge of computing such
> >>> descriptors will check that the input molecule actually has 3D
> >>> coordinates, and throw an exception otherwise.
> >>
> >> Actually... there we have a different mechanism, and just return NA :)
> >>
> >
> > In my experience, I have found both mecanism: some descriptors return
> > NaN values (while the getException() method returns null), and others
> > throws exceptions (in particular when they detect missing 3D
> > coordinates).
> >
> >
> > --
> > Vincent Le Guilloux
> >
> > Phd Student - ICOA - UMR CNRS 6005
> > Div. of chemoinformatic and molecular modeling.
> > University of Orléans
> > Phone: ++33 2 38 49 45 77
> > Fax : ++33 2 38 41 72 81
> >
> >
> >
> >
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>
>
>
> --
> Rajarshi Guha
> NIH Chemical Genomics Center
>
------------------------------------------------------------------------------
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Why? It contains a definitive record of application performance, security
threats, fraudulent activity, and more. Splunk takes this data and makes
sense of it. IT sense. And common sense.
http://p.sf.net/sfu/splunk-d2d-c2
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