[Joelib-help] Re: JOELIB

[<JEA...@fi...>]

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







**********************************************************************
 DISCLAIMER
 This email and any files transmitted with it, including replies and
 forwarded copies (which may contain alterations) subsequently
 transmitted from Firmenich, are confidential and solely for the use
 of the intended recipient.
 The contents do not represent the opinion of Firmenich except
 to the extent that it relates to their official business.
**********************************************************************