Generation of grid for MOPAC molecular co-fields
cmf_gen_grid_mopac ( train_fname = "ligands-train.mol2", train_mopac_res_fname = "ligands-mopac-res-train.RData", kernels_fname = "ligands-kernels.RData", grid_fname = "ligands-grid-krr.RData", verbose = TRUE )
train_fname | "ligands-train.mol2" |
---|---|
train_mopac_res_fname | "ligands-mopac-res-train.RData" |
kernels_fname | ligands-kernels.RData" |
grid_fname | "ligands-grid-krr.RData" |
verbose | 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_gen_grid_mopac <- function ( train_fname = "ligands-train.mol2", # training set file name train_mopac_res_fname = "ligands-mopac-res-train.RData", # File with MOPAC results for the training set kernels_fname = "ligands-kernels.RData", # Computed kernels file name model_fname = "ligands-model.RData", # Model file name grid_fname = "ligands-grid-krr.RData", # Grid with regression coefficients - file name verbose = TRUE, # Verbose output ... ) { }