cxtrain is a commandline tool which trains molecular property predictions such as pKa and logP.
Usage
cxtrain (prediction) [options] [input file (training set)]
Prediction
pka | train pKa prediction |
logp | train logP prediction |
prediction | train custom prediction |
General options
-h, --help | this help message |
-i, --training-id | sets the training ID |
-l, --list | list available training ID's |
-g, --ignore-error | continue with next molecule on error |
pKa options
-V, --validation validation results file path
logP options
-t, --tag name of the SDFile tag that stores the experimental logP values
Custom prediction options
-t, --tag name of the SDFile tag that stores the experimental property values
Examples
cxtrain pka -i mypka pKa_trainingset.sdf
cxtrain logp -t LOGP -i mylogp -a logP_trainingset.sdf
cxtrain logp --list
cxtrain prediction -t PAMPA -i mypampa pampa_trainingset.sdf
See also logP, pKa and Predictor training pages.
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