/rcdk/man/setchargeformula.Rd

http://github.com/rajarshi/cdkr · Unknown · 32 lines · 32 code · 0 blank · 0 comment · 0 complexity · ff7301906f2bb2b3b4ea51ba176fd80c MD5 · raw file

  1. \name{set.charge.formula}
  2. \alias{set.charge.formula}
  3. \title{
  4. Set the charge to a cdkFormula object.
  5. }
  6. \description{
  7. This function set the charge to a \code{cdkFormula} object.
  8. It modifies as the \code{IMolecularFormula} Java object as the
  9. its mass.
  10. }
  11. \usage{
  12. set.charge.formula(formula, charge=-1)
  13. }
  14. \arguments{
  15. \item{formula}{A \code{cdkFormula} object.}
  16. \item{charge}{The value of the charge to set.}
  17. }
  18. \value{
  19. Returns the formula object with the specified charge
  20. }
  21. \keyword{programming}
  22. \seealso{
  23. \code{\link{get.formula}},
  24. \code{\link{get.isotopes.pattern}},
  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. }