PageRenderTime 171ms CodeModel.GetById 83ms app.highlight 1ms RepoModel.GetById 51ms app.codeStats 0ms

/rcdk/man/getformula.Rd

http://github.com/rajarshi/cdkr
Unknown | 36 lines | 36 code | 0 blank | 0 comment | 0 complexity | f51a9e2c606e7425a1f9fee29aaf22e6 MD5 | raw file
 1\name{get.formula}
 2\alias{get.formula}
 3\title{
 4	Get the formula object from a formula character.
 5}
 6\description{
 7	This function returns a formula object containing mass, 
 8	string character and isotopes when is given a character/string
 9	formula.
10}
11\usage{
12get.formula(mf, charge=0)
13}
14\arguments{
15  \item{mf}{A string containing the formula of the molecular formula of chemical object.}
16  \item{charge}{The charge of the molecular formula.} 
17}
18\value{
19	Objects of class \code{cdkFormula}, from the \code{IMolecularFormula} package
20}
21\examples{
22formula <- get.formula('NH4', charge = 1)
23formula
24}
25\keyword{programming}
26\seealso{
27  \code{\link{set.charge.formula}},
28  \code{\link{get.isotopes.pattern}},
29  \code{\link{isvalid.formula}},
30  \code{\link{generate.formula}}
31}
32\author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}
33\references{
34  A parallel effort to expand the Chemistry Development Kit:
35  \url{http://cdk.sourceforge.net}
36}