/rcdk/man/getformula.Rd
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- \name{get.formula}
- \alias{get.formula}
- \title{
- Get the formula object from a formula character.
- }
- \description{
- This function returns a formula object containing mass,
- string character and isotopes when is given a character/string
- formula.
- }
- \usage{
- get.formula(mf, charge=0)
- }
- \arguments{
- \item{mf}{A string containing the formula of the molecular formula of chemical object.}
- \item{charge}{The charge of the molecular formula.}
- }
- \value{
- Objects of class \code{cdkFormula}, from the \code{IMolecularFormula} package
- }
- \examples{
- formula <- get.formula('NH4', charge = 1)
- formula
- }
- \keyword{programming}
- \seealso{
- \code{\link{set.charge.formula}},
- \code{\link{get.isotopes.pattern}},
- \code{\link{isvalid.formula}},
- \code{\link{generate.formula}}
- }
- \author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}
- \references{
- A parallel effort to expand the Chemistry Development Kit:
- \url{http://cdk.sourceforge.net}
- }