[Joelib-help] joelib convert-calculateDescriptor

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

Dear Joerg,

Thank you again for your quick answers.

I'm still not exactly where I want with the joelib.
I would like to generate a Text file with the native value descriptors
corresponding to the structures in the SDF file.
Running : sh convert.sh +d -oFLAT examples.SDF out.FLAT (I guess FLAT
should be the correct format)
Returns a file without any descriptors? (for the moment ,I get the results
of the descriptor calculations only when choosing .SDF as output format.

When running  sh calculateDescriptor.sh +jcc examples.SDF out.FLAT

It returns an error message (even when adding -ap -SSKey).
-oFLAT seems also not to be recognized as a valid option.

Best regards

Jean-Yves


error message:

USING DEFAULT_ATOM_PROPERTIESUSING DEFAULT_ATOM_PROPERTIES15:50:36 [INFO ]
joelib.test.DescriptorCalculation        - ... 115 molecules successful
calculated in 242794 ms.15:50:36 [INFO ] joelib.test.DescriptorCalculation
- Calculate binary SMARTS and fingerprints...15:50:36 [ERROR]
joelib.io.types.MDLSD                    - Can not convert string 'Mol' to
type 'int' in line: Molecule 2joelib.io.MoleculeIOException: Error in
atom/bond definition line.        at
joelib.io.types.MDLSD.readNumbers(MDLSD.java:1586)        at
joelib.io.types.MDLSD.read(MDLSD.java:312)        at
joelib.io.types.MDLSD.read(MDLSD.java:279)        at
joelib.test.DescriptorCalculation.calculateNominalDescriptors(DescriptorCalculation.java:714)
        at
joelib.test.DescriptorCalculation.main(DescriptorCalculation.java:110)











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