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/rcdk/man/getformula.Rd

http://github.com/rajarshi/cdkr
Unknown | 36 lines | 36 code | 0 blank | 0 comment | 0 complexity | f51a9e2c606e7425a1f9fee29aaf22e6 MD5 | raw file
  1. \name{get.formula}
  2. \alias{get.formula}
  3. \title{
  4. Get the formula object from a formula character.
  5. }
  6. \description{
  7. This function returns a formula object containing mass,
  8. string character and isotopes when is given a character/string
  9. formula.
  10. }
  11. \usage{
  12. get.formula(mf, charge=0)
  13. }
  14. \arguments{
  15. \item{mf}{A string containing the formula of the molecular formula of chemical object.}
  16. \item{charge}{The charge of the molecular formula.}
  17. }
  18. \value{
  19. Objects of class \code{cdkFormula}, from the \code{IMolecularFormula} package
  20. }
  21. \examples{
  22. formula <- get.formula('NH4', charge = 1)
  23. formula
  24. }
  25. \keyword{programming}
  26. \seealso{
  27. \code{\link{set.charge.formula}},
  28. \code{\link{get.isotopes.pattern}},
  29. \code{\link{isvalid.formula}},
  30. \code{\link{generate.formula}}
  31. }
  32. \author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}
  33. \references{
  34. A parallel effort to expand the Chemistry Development Kit:
  35. \url{http://cdk.sourceforge.net}
  36. }