cmf_comp_mopac_kernels_pred: Computes MOPAC kernel matrices for prediction and saves to...
In conmolfields: Continuous molecular fields

Computes MOPAC kernel matrices for prediction and saves to file

cmf_comp_mopac_kernels_pred(
  train_fname = "ligands-train.mol2",                            # Training set file name
  train_mopac_res_fname = "ligands-mopac-res-train.RData",       # File with MOPAC results for the training set
  pred_fname = "ligands-pred.mol2",                              # Prediction set file name
  pred_mopac_res_fname = "ligands-mopac-res-pred.RData",         # File with MOPAC results for the test set
  mopac_kernels_pred_fname = "ligands-mopac-kernels-pred.RData", # Computed kernels file name
  print_comp_kernels = TRUE                                     # Verbose computation of kernels
)

`train_fname`	"ligands-train.mol2"
`train_mopac_res_fname`	"ligands-mopac-res-train.RData"
`pred_fname`	"ligands-pred.mol2"
`pred_mopac_res_fname`	"ligands-mopac-res-pred.RData"
`mopac_kernels_pred_fname`	"ligands-mopac-kernels-pred.RData",
`print_comp_kernels`	TRUE

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

## The function is currently defined as
cmf_comp_mopac_kernels_pred <- function
(
  train_fname = "ligands-train.mol2",                            # Training set file name
  train_mopac_res_fname = "ligands-mopac-res-train.RData",       # File with MOPAC results for the training set
  pred_fname = "ligands-pred.mol2",                              # Prediction set file name
  pred_mopac_res_fname = "ligands-mopac-res-pred.RData",         # File with MOPAC results for the test set
  mopac_kernels_pred_fname = "ligands-mopac-kernels-pred.RData", # Computed kernels file name
  print_comp_kernels = TRUE,                                     # Verbose computation of kernels
  ...
)
{
  }