cmf_krr_ecvr_pred {conmolfields}R Documentation

To make predictions using ecvr results

Description

To make predictions using ecvr results

Usage

cmf_krr_ecvr_pred(ecvr_fname = "ligands-ecvr.RData", kernels_train_fname = "ligands-kernels-train.RData", kernels_pred_fname = "ligands-kernels-pred.RData", act_colnum = 2, sep = ",", act_pred_fname = "activity-pred.txt", pred_fname = "ligands-pred.RData", ...)

Arguments

ecvr_fname
kernels_train_fname
kernels_pred_fname
act_colnum
sep
act_pred_fname
pred_fname
...

Examples

##---- Should be DIRECTLY executable !! ----
##-- ==>  Define data, use random,
##--	or do  help(data=index)  for the standard data sets.

## The function is currently defined as
function (ecvr_fname = "ligands-ecvr.RData", kernels_train_fname = "ligands-kernels-train.RData", 
    kernels_pred_fname = "ligands-kernels-pred.RData", act_colnum = 2, 
    sep = ",", act_pred_fname = "activity-pred.txt", pred_fname = "ligands-pred.RData", 
    ...) 
{
    load(ecvr_fname)
    load(kernels_train_fname)
    load(kernels_pred_fname)
    iprop <- act_colnum
    if (iprop > 0) {
        act <- read.table(act_pred_fname, header = TRUE, sep = sep)
        y_exp <- act[, iprop]
    }
    else {
        y_exp <- NA
    }
    ecvr_pred <- cmf_krr_ecvr_pred_mem(ecvr = ecvr, kernels = kernels, 
        kernels_pred = kernels_pred, y_exp = y_exp, ...)
    save(ecvr_pred, file = pred_fname)
  }

[Package conmolfields version 0.0-19 Index]