Extended version of get_syb_types_list

get_syb_types_list_ex(mdb, min_occ=min_occ, good_list=good_list, bad_list=bad_list)

Arguments

mdb

min_occ

0

good_list

NULL

bad_list

NULL

Details

Value

References

Note

See also

Examples

# Remove if(FALSE) block while testing, please notice file "ligands-train.mol2" #should exist if(FALSE) { # Training set file name train_fname <- "data/ligands-train.mol2" # Minimal occurrence of sybyl atom types min_occ <- 7 # Good list of sybyl atom types good_list <- NULL # Bad list of sybyl atom types bad_list <- NULL # Types of molecular fields mdb0 <- read_mol2(train_fname) mdb <- cmf_params_tripos(mdb0) mfields <- get_syb_types_list_ex(mdb, min_occ=min_occ, good_list=good_list, bad_list=bad_list) ## The function is currently defined as get_syb_types_list_ex <- function(mdb, min_occ=0, good_list=NULL, bad_list=NULL) { syb_types <- get_syb_types_list(mdb) } }