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"
)

Arguments

all_fname

"ligands-all.mol2"

mopac_res_fname

"ligands-mopac-res-all.RData"

mopac_kernels_all_fname

"ligands-mopac-kernels-all.RData"

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_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 ... ) { }