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 ... ) { }