Description Usage Arguments Examples
Extracts list of sybyl types of atoms
1 |
mdb |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 | ##---- 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
}
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