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" |
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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", ... ) { }