Hello,
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.
My code:
DescriptorEngine engine = new
DescriptorEngine(DescriptorEngine.MOLECULAR);
// as long as we have molecules in the set
while (it.hasNext()){
IAtomContainer ac = (IAtomContainer) it.next();
try{
engine.process(ac);
} catch (CDKException c)
c.printStackTrace();
logger.warning("problem with descriptor engine");
}
Map<Object, Object> props = ac.getProperties();
Iterator<Object> iter = props.keySet().iterator();
// for all calculated descriptors
while (iter.hasNext()){
Object obj_key = iter.next();
// for debugging
System.err.println("c"+ props.get(obj_key));
}
...
}
Normally the line System.err.println() in the end of the code snippet
gives a lot of different stuff, e.g. References ....
But if I wrap it in Java Webstart, the only property that is there is:
cCopyright Ak Gasteiger, University of Erlangen-Nuernberg, Germany
Any idea what might be the problem? Shouldn't the engine tell me somehow
if something didn't work?
Thanks for your help in advance
Regards,
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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