Extracts list of sybyl types of atoms
get_syb_types_list()
mdb |
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##---- 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 }