/rcdk/man/isvalidformula.Rd
http://github.com/rajarshi/cdkr · Unknown · 35 lines · 35 code · 0 blank · 0 comment · 0 complexity · d7547ec8833bfd0220a6ae061e276459 MD5 · raw file
- \name{isvalid.formula}
- \alias{isvalid.formula}
- \title{
- Validate a cdkFormula object.
- }
- \description{
- This function validates a \code{cdkFormula} object. At the moment
- is using the nitrogen Rule and RDBE Rule.
- }
- \usage{
- isvalid.formula(formula, rule = c("nitrogen","RDBE"))
- }
- \arguments{
- \item{formula}{A \code{cdkFormula} object.}
- \item{rule}{The rules to be applied: nitrogen and RDBE.}
- }
- \value{
- Objects of class MolecularFormulaChecker, from the \code{IMolecularFormula} package
- }
- \examples{
- formula <- get.formula('NH4', charge = 0)
- isvalid.formula(formula, rule = c("nitrogen","RDBE"))
- }
- \keyword{programming}
- \seealso{
- \code{\link{get.formula}},
- \code{\link{set.charge.formula}},
- \code{\link{get.isotopes.pattern}},
- \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}
- }