Training set problem

Hello,

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,

Andreas

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,

Viktoria