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Problem Generating pKa Training Library
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Casey

Joined: 07 Oct 2015
Posts: 1

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Link to postPosted: Fri Dec 18, 2015 9:00 pmPost subject: Problem Generating pKa Training Library Reply with quote

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

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Wed Jan 06, 2016 11:45 amPost subject: Reply with quote

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

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