cmf_calc_mdb_mopac {conmolfields}R Documentation

cmf_calc_mdb_mopac

Description

cmf_calc_mdb_mopac

Usage

cmf_calc_mdb_mopac(
  mdb_fname = "ligands-train.mol2",
  mopac_res_fname = "ligands-mopac-res-train.RData",...
)

Arguments

mdb_fname

"ligands-train.mol2"

mopac_res_fname

"ligands-mopac-res-train.RData"

...

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

[Package conmolfields version 0.0-19 Index]