/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{
  11. isvalid.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{
  21. formula <- get.formula('NH4', charge = 0)
  22. isvalid.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. }