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/rcdk/man/generateformula.Rd

http://github.com/rajarshi/cdkr
Unknown | 42 lines | 41 code | 1 blank | 0 comment | 0 complexity | 98d39d8e213b05877306b6ada0124f66 MD5 | raw file
 1\name{generate.formula}
 2\alias{generate.formula}
 3\title{
 4	Generate a cdkFormula object.
 5}
 6\description{
 7	This function generate a list of \code{cdkFormula} objects given a mass.
 8}
 9\usage{
10generate.formula(mass, window=0.01, elements=list(c("C",0,50),c("H",0,50),
11                                                  c("N",0,50),c("O",0,50),
12                                                  c("S",0,50)),
13                 validation=FALSE, charge=0.0)
14}
15
16\arguments{
17  \item{mass}{The mass value from which to be generate the formulas.},
18  \item{window}{The window accuracy in the same units as mass.},
19  \item{elements}{Elements to take into account.},
20  \item{validation}{TRUE, if the method should only generate valid
21  formulas. If FALSE, nonsensical formulae my be generated which must
22  be filtered out by the user},
23  \item{charge}{The charge value of the formula.}
24 }
25\value{
26	Objects of class MassToFormulaTool, from the \code{IMolecularFormula} package
27}
28\examples{
29mfSet <- generate.formula(18.03383,charge=1,
30                          elements=list(c("C",0,50),c("H",0,50),c("N",0,50)))
31for (i in mfSet) {
32  print(i)
33}
34}
35\keyword{programming}
36\seealso{
37  \code{\link{get.formula}},
38  \code{\link{set.charge.formula}},
39  \code{\link{get.isotopes.pattern}},
40  \code{\link{isvalid.formula}}
41}
42\author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}