Computes MOPAC kernel matrices for prediction and saves to file
cmf_comp_mopac_kernels_pred( 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 pred_fname = "ligands-pred.mol2", # Prediction set file name pred_mopac_res_fname = "ligands-mopac-res-pred.RData", # File with MOPAC results for the test set mopac_kernels_pred_fname = "ligands-mopac-kernels-pred.RData", # Computed kernels file name print_comp_kernels = TRUE # Verbose computation of kernels )
train_fname | "ligands-train.mol2" |
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train_mopac_res_fname | "ligands-mopac-res-train.RData" |
pred_fname | "ligands-pred.mol2" |
pred_mopac_res_fname | "ligands-mopac-res-pred.RData" |
mopac_kernels_pred_fname | "ligands-mopac-kernels-pred.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_pred <- 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 pred_fname = "ligands-pred.mol2", # Prediction set file name pred_mopac_res_fname = "ligands-mopac-res-pred.RData", # File with MOPAC results for the test set mopac_kernels_pred_fname = "ligands-mopac-kernels-pred.RData", # Computed kernels file name print_comp_kernels = TRUE, # Verbose computation of kernels ... ) { }