get_syb_types_list_ex {conmolfields}R Documentation

Extended version of get_syb_types_list

Description

Extended version of get_syb_types_list

Usage

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

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)
  
}
}

[Package conmolfields version 0.0-19 Index]