From: figo <fi...@gm...> - 2007-08-22 13:40:42
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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 |