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From: <JEA...@fi...> - 2004-08-26 11:37:25
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Dear Joerg,
My original problem with joelib program.
Using the command convert, I was able to convert SDF structures to SMILES
formats.
When I try to calculate descriptors (using calculateDesriptors), I got an
error message.
I did the modif suggested (and recompile):
Replace
-124-Object objProperty = availProperties.get(property);
by this patch add the ==null checking:
-123-if(availProperties==null) return null;
-124-Object objProperty = availProperties.get(property);
I go further but I still get the following message:
Best regards and many thanks for your answer.
Jean-Yves
[jyl@neptune JOELib-20040729]$ sh calculateDescriptors.sh +jcc
../examples.sdf
examplesout.sdfException in thread "main" java.lang.NullPointerException
at
joelib.desc.types.atompair.TopologicalAtomPair.calculate(TopologicalAtomPair.java:250)
at
joelib.desc.types.atompair.TopologicalAtomPair.calculate(TopologicalAtomPair.java:198)
at
joelib.desc.DescriptorHelper.descFromMol(DescriptorHelper.java:248)
at joelib.desc.DescriptorHelper.descFromMol(DescriptorHelper.java:518)
at
joelib.test.DescriptorCalculation.getAndStoreDescriptor(DescriptorCalculation.java:594)
at
joelib.test.DescriptorCalculation.calculateNumericDescriptors(DescriptorCalculation.java:311)
at
joelib.test.DescriptorCalculation.main(DescriptorCalculation.java:108)[jyl@neptune
JOELib-20040729]$ more examplesout.sdf
Dear JEAN-YVES,
please use use for further correspondence one of the mailing lists to
avoid me answering questions mulitple times:
http://sourceforge.net/mail/?group_id=39708
I hope this is no problem with your disclaimer.
> Have you some Idea on what can be wrong ?
As discussed yesterday on the mailing list, this is a bug fixed yesterday:
http://sourceforge.net/tracker/index.php?func=detail&aid=1015124&group_id=39708&atid=425969
> Best regards
> Jean-Yves
Kind regards, Joerg
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