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)
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!