get_syb_types_list {conmolfields} | R Documentation |
Extracts list of sybyl types of atoms
Description
Extracts list of sybyl types of atoms
Usage
get_syb_types_list()
Arguments
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
# Extracts list of sybyl types of atoms
get_syb_types_list <- function(mdb)
{
syb_types <- NULL
nmol <- length(mdb)
for (imol in 1:nmol) {
mol <- mdb[[imol]]
natoms <- length(mol$atoms)
for (iatom in 1:natoms) {
atom <- mol$atoms[[iatom]]
if (!(atom$syb %in% syb_types)) {
syb_types <- c(syb_types, atom$syb)
}
}
}
syb_types
}
[Package
conmolfields version 0.0-19
Index]