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
)

Arguments

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

Details

Value

References

Note

See also

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 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 ) { }