cmf_gen_grid_mopac: Generation of grid for MOPAC molecular co-fields
In conmolfields: Continuous molecular fields

Generation of grid for MOPAC molecular co-fields

cmf_gen_grid_mopac (
train_fname = "ligands-train.mol2",
train_mopac_res_fname = "ligands-mopac-res-train.RData",
kernels_fname = "ligands-kernels.RData", 
grid_fname = "ligands-grid-krr.RData",
verbose = TRUE
)

`train_fname`	"ligands-train.mol2"
`train_mopac_res_fname`	"ligands-mopac-res-train.RData"
`kernels_fname`	ligands-kernels.RData"
`grid_fname`	"ligands-grid-krr.RData"
`verbose`	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_gen_grid_mopac <- 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
  kernels_fname = "ligands-kernels.RData",                 # Computed kernels file name
  model_fname = "ligands-model.RData",                     # Model file name
  grid_fname = "ligands-grid-krr.RData",                   # Grid with regression coefficients - file name 
  verbose = TRUE,                                          # Verbose output
  ...
)
{
  }