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#12 NullPointerException in TopologicalAtomPair

closed
Descriptor (3)
5
2004-08-26
2004-08-26
No

[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

Discussion

  • Logged In: YES
    user_id=169818

    This is a bug in the parameter initialization for
    calculating the TopologicalAtomPair descriptor.

     
  • Patched TopologicalAtomPair

     
    • status: open --> closed
     
  • Logged In: NO

    OK
    with the new TopologicalAtomPair.java
    The program is working well
    Thank you

    Jean-Yves