cmf_comp_mopac_kernels_train {conmolfields}R Documentation

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

Description

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

Usage

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

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
  
)
{
  }

[Package conmolfields version 0.0-19 Index]