cmf_comp_mopac_kernels_train: Computes MOPAC kernel matrices for the training set and saves...
In conmolfields: Continuous molecular fields

Computes MOPAC kernel matrices for the training set and saves it to file

cmf_comp_mopac_kernels_train(
  train_fname = "ligands-train.mol2",                              # Training set file name
  mopac_res_fname = "ligands-mopac-res-train.RData",               # File with MOPAC results
  mopac_kernels_train_fname = "ligands-mopac-kernels-train.RData", # Computed MOPAC kernels file name
  print_comp_kernels = TRUE                                        # Verbose computation of kernels
)

`train_fname`	"ligands-train.mol2"
`mopac_res_fname`	"ligands-mopac-res-train.RData"
`mopac_kernels_train_fname`	"ligands-mopac-kernels-train.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_train <- function
(
  train_fname = "ligands-train.mol2",                              # Training set file name
  mopac_res_fname = "ligands-mopac-res-train.RData",               # File with MOPAC results
  mopac_kernels_train_fname = "ligands-mopac-kernels-train.RData", # Computed MOPAC kernels file name
  print_comp_kernels = TRUE                                       # Verbose computation of kernels
  
)
{
  }