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/rcdk/man/isvalidformula.Rd

http://github.com/rajarshi/cdkr
Unknown | 35 lines | 35 code | 0 blank | 0 comment | 0 complexity | d7547ec8833bfd0220a6ae061e276459 MD5 | raw file
 1\name{isvalid.formula}
 2\alias{isvalid.formula}
 3\title{
 4	Validate a cdkFormula object.
 5}
 6\description{
 7	This function validates a \code{cdkFormula} object. At the moment
 8	is using the nitrogen Rule and RDBE Rule.
 9}
10\usage{
11isvalid.formula(formula, rule = c("nitrogen","RDBE"))
12}
13\arguments{
14  \item{formula}{A \code{cdkFormula} object.}
15  \item{rule}{The rules to be applied: nitrogen and RDBE.}
16}
17\value{
18	Objects of class MolecularFormulaChecker, from the \code{IMolecularFormula} package
19}
20\examples{
21formula <- get.formula('NH4', charge = 0)
22isvalid.formula(formula, rule = c("nitrogen","RDBE"))
23}
24\keyword{programming}
25\seealso{
26  \code{\link{get.formula}},
27  \code{\link{set.charge.formula}},
28  \code{\link{get.isotopes.pattern}},
29  \code{\link{generate.formula}}
30}
31\author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}
32\references{
33  A parallel effort to expand the Chemistry Development Kit:
34  \url{http://cdk.sourceforge.net}
35}