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/rcdk/man/getisotopepattern.Rd

http://github.com/rajarshi/cdkr
Unknown | 32 lines | 32 code | 0 blank | 0 comment | 0 complexity | 2aaebbd8bef0a24e8925c0499c779563 MD5 | raw file
 1\name{get.isotopes.pattern}
 2\alias{get.isotopes.pattern}
 3\title{
 4	Generate the isotope pattern.
 5}
 6\description{
 7	This function get the isotope pattern given a \code{cdkFormula} object.
 8	It modifies as the \code{IMolecularFormula} Java object as the 
 9	its mass.
10}
11\usage{
12get.isotopes.pattern(formula,minAbund=0.1)
13}
14\arguments{
15  \item{formula}{A \code{cdkFormula} object.}
16  \item{minAbund}{Minimal abundance of the isotopes to be added in the combinatorial search.}
17 }
18\value{
19	Objects of class IsotopePatternGenerator, from the \code{IMolecularFormula} package
20}
21\keyword{programming}
22\seealso{
23  \code{\link{get.formula}},
24  \code{\link{set.charge.formula}},
25  \code{\link{isvalid.formula}},
26  \code{\link{generate.formula}}
27}
28\author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}
29\references{
30  A parallel effort to expand the Chemistry Development Kit:
31  \url{http://cdk.sourceforge.net}
32}