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

mdb

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]