cxtrain

    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.