R/elements.R

In Rpdb: Read, Write, Visualize and Manipulate PDB Files

#' Periodic Table of the Elements
#' 
#' This data set gives various information on chemical elements
#' 
#' @format A data frame containing for each chemical element the following
#' information. \describe{ \item{\code{num}}{atomic number} 
#' \item{\code{symb}}{elemental symbol} \item{\code{areneg}}{Allred and Rochow
#' electronegativity  (0.0 if unknown)} \item{\code{rcov}}{covalent radii (in
#' Angstrom) (1.6 if unknown)} \item{\code{rbo}}{"bond order" radii} 
#' \item{\code{rvdw}}{van der Waals radii (in Angstrom) (2.0 if unknown)} 
#' \item{\code{maxbnd}}{maximum bond valence (6 if unknown)} 
#' \item{\code{mass}}{IUPAC recommended atomic masses (in amu)} 
#' \item{\code{elneg}}{Pauling electronegativity (0.0 if unknown)} 
#' \item{\code{ionization}}{ionization potential (in eV) (0.0 if unknown)} 
#' \item{\code{elaffinity}}{electron affinity (in eV) (0.0 if unknown)} 
#' \item{\code{red}}{red value for visualization} \item{\code{green}}{green
#' value for visualization} \item{\code{blue}}{blue value for visualization} 
#' \item{\code{name}}{element name} }
#' 
#' @source 
#' Open Babel (2.3.1) file: element.txt\cr
#' \cr
#' Created from the Blue Obelisk Cheminformatics Data Repository\cr
#' Direct Source: http://www.blueobelisk.org/\cr
#' http://www.blueobelisk.org/repos/blueobelisk/elements.xml includes furhter bibliographic citation information\cr
#' \cr
#' - Allred and Rochow Electronegativity from http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow\cr
#' - Covalent radii from http://dx.doi.org/10.1039/b801115j\cr
#' - Van der Waals radii from http://dx.doi.org/10.1021/jp8111556\cr
#' 
#' @examples 
#' data(elements)
#' elements
#' 
#' # Get the mass of some elements
#' symb <- c("C","O","H")
#' elements[match(symb, elements[,"symb"]),"mass"]
#' 
#' # Get the van der Waals radii of some elements
#' symb <- c("C","O","H")
#' elements[match(symb, elements[,"symb"]),"rvdw"]
#'
#' @keywords datasets
#' 
#' @name elements
NULL