cmf_comp_mopac_kernels_train {conmolfields} | R Documentation |
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 )
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 |
##---- 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 ) { }