Hi Egon,
On Wed, 2009-09-02 at 11:24 +0200, Egon Willighagen wrote:
> Hi Tobias,
>
> On Wed, Sep 2, 2009 at 11:15 AM, Tobias
> Girschick<tobias.girsch...@in.tum.de> wrote:
> > I have come across a weird behaviour (or at least for me it seems weird) of
> > the DescriptorEngine when I use it to calculate all available molecular
> > descriptors for a set of Molecules.
> > It normally works perfectly fine, but when I tried to use it within Java
> > Webstart, it seems that it did not do anything.
>
> Are you sure the file is found? Maybe it outputs nothing because the
> content of the Iterable is empty?
Yes the file is found. If I use the same code outside of Java Webstart
it works fine.
> Does the line with Gasteiger come
> from the java WS or from the data file?
The line with Gasteiger is the third line in the SDFile:
aldosterone
cfcorina2102109815133D 1 1.00000 0.00000
Copyright Ak Gasteiger, University of Erlangen-Nuernberg, Germany
54 58 0 0 1 0 0 0 0 0 1 V2000
-1.0014 0.7300 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 1.7412 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 2.8815 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3929 3.5223 -0.8160 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6144 2.5438 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
[...]
>
> Egon
>
Tobias
--
Dipl.-Bioinf. Tobias Girschick
Technische Universität München
Institut für Informatik
Lehrstuhl I12 - Bioinformatik
Bolzmannstr. 3
85748 Garching b. München, Germany
Room: MI 01.09.042
Phone: +49 (89) 289-18002
Email: tobias.girsch...@in.tum.de
Web: http://wwwkramer.in.tum.de/people/girschic
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