Problem Generating pKa Training Library

Hello,

I have been having trouble generating a pKa training library. 

I made an SDF file using the example pka_trainingset.sdf included with the program, and edited the table using Discovery Studio. When I open pka_trainingset.sdf, there seem to be more than the 3 columns required for running the process. So I tried some versions with the extra columns deleted. No matter what I do, I get an error after entering the following command:

cxtrain pka -i mypka PB.sdf

I have added cxtrain to environmental variables, ensured that I have an updated, 32-bit Java, and the sdf file is located in the MarvinBeans folder (which I navigate to before calling the command).

The error I am seeing is:

java.util.zip.ZipException: ZIP file must have at least one entry

at java.util.zip.ZipOutputSteam.finish(Unknown Source)

at java.util.zip.DeflaterOutputStream.close(Unknown  Source)

at java.util.zip.ZipOutputStream.close(Unknown Source)

at chemaxon.calculations.pka.PKaTraining.zipAllParamterFiles(PKaTraining.java:390)

at chemaxon.calculations.PKaTraining.calculatepKaIncrements(PKaTraining.java:489)

at chemaxon.marvin.Trainer.main(Trainer.java:178)

Note: Parameter is spelled wrong in the error, that was not a typo on my part.

Most of the time it makes a file (located in Users\username\chemaxon, not in Program Files) which shows as a PKADATA file that is 0 kb.

If someone could help me, it's been giving me major headaches! Thank you!

Casey

Hi Casey, 

First sorry for the delayed response. We have been out of office due to the holidays recently. 

About the bug: in order to fix it we should have the file that caused the error. Can you attach in your next response the modified file that caused the bug? 

Thank you, 

Daniel