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
)

Arguments

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

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_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 ... ) { }