cmf_comp_mopac_kernels_all: Computes CMF kernel matrices for the combined set of...
In conmolfields: Continuous molecular fields

Computes CMF kernel matrices for the combined set of molecules and mopac fields

cmf_comp_mopac_kernels_all(
all_fname = "ligands-all.mol2",
mopac_res_fname = "ligands-mopac-res-all.RData", 
mopac_kernels_all_fname = "ligands-mopac-kernels-all.RData"
)

`all_fname`	"ligands-all.mol2"
`mopac_res_fname`	"ligands-mopac-res-all.RData"
`mopac_kernels_all_fname`	"ligands-mopac-kernels-all.RData"

##---- 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_all <- function
(
  all_fname = "ligands-all.mol2",                              # The name of the file containing all molecules
  mopac_res_fname = "ligands-mopac-res-all.RData",             # File with MOPAC results
  mopac_kernels_all_fname = "ligands-mopac-kernels-all.RData", # The name of the files containing kernels for all molecules
  ...
)
{
  }