Training set problem

User ece72b21c8

06-10-2011 11:52:43


I try to use the predictor plugin with marvinSketch. For that I've produced a Trainingset with instant JChem. Naturally this datafile is in the same file of the IJC projekt.

My problem is that I'm not able to use the trainingset. I tried to use the command line. There my code was:

C:\Programme\ChemAxon\MarvinBeans\bin\Cxtrain.bat prediction -t BP -i Boilingpoint C:\Arbeit Ifu\Testprojekt mit Daten von Roman\ Trainingtest

Is it correct that way? What else do I need to do?

I also tried to put the training file into the same file as the cxtrain file. Didn't work either.


Thanks and best regards,


ChemAxon afdac7b783

11-10-2011 14:37:06

Dear Andreas,

Your code seems to be correct. As a "next step" you need to restart MarvinSketch after the predictor training is complete. You will find the set predictor training in MarvinSketch Tools>Predictor menu and can select your training from the drop-down list.

If it is not in the drop-down list, please check whether the file was generated.

You will find the generated file under your windows home directory >chemaxon>calculations>training folder. (e.g.: C:\Users\Myname\chemaxon\calculations\training)

If you have any further questions, please do not hesitate to contact me.

Best regards,