cmf_calc_mdb_mopac {conmolfields} | R Documentation |
cmf_calc_mdb_mopac
cmf_calc_mdb_mopac( mdb_fname = "ligands-train.mol2", mopac_res_fname = "ligands-mopac-res-train.RData",... )
mdb_fname |
"ligands-train.mol2" |
mopac_res_fname |
"ligands-mopac-res-train.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_calc_mdb_mopac <- function( mdb_fname = "ligands-train.mol2", mopac_res_fname = "ligands-mopac-res-train.RData", ... ) { }