Description Usage Arguments Examples
Extended version of get_syb_types_list
1 | get_syb_types_list_ex(mdb, min_occ=min_occ, good_list=good_list, bad_list=bad_list)
|
mdb |
|
min_occ |
0 |
good_list |
NULL |
bad_list |
NULL |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 | # 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)
}
}
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