Dear all,
Follow former email, I found the joelib2 terminate singularly,
it gives the following message:
INFO ] joelib2.example.FeatureCalculationExample - Calculate
binary SMARTS and fingerprints...
21:18:49 [ERROR] joelib2.io.types.MDLSD - Can not convert
string '' to type 'int' in line:
479
joelib2.io.MoleculeIOException: Error in atom/bond definition line.
at joelib2.io.types.MDLSD.readNumbers(Unknown Source)
at joelib2.io.types.MDLSD.readMolecule(Unknown Source)
at joelib2.io.types.MDLSD.read(Unknown Source)
at joelib2.io.types.MDLSD.read(Unknown Source)
at
joelib2.example.FeatureCalculationExample.calculateNominalDescriptors(Unknown
Source)
at joelib2.example.FeatureCalculationExample.main(Unknown Source)
I think it is the error that prevent the joelib from generating
binary fingerprints, so what can I do? I just used the joelib2 binary
version, and the command is : java
joelib2.example.FeatureCalculationExample+SSKey
abc.SDF abc.CTX
Kind regards,
figo
--
The best way to predict the future is to invent it - Alan Kay
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