/rcdk/man/getisotopepattern.Rd

http://github.com/rajarshi/cdkr · Unknown · 32 lines · 32 code · 0 blank · 0 comment · 0 complexity · 2aaebbd8bef0a24e8925c0499c779563 MD5 · raw file

  1. \name{get.isotopes.pattern}
  2. \alias{get.isotopes.pattern}
  3. \title{
  4. Generate the isotope pattern.
  5. }
  6. \description{
  7. This function get the isotope pattern given a \code{cdkFormula} object.
  8. It modifies as the \code{IMolecularFormula} Java object as the
  9. its mass.
  10. }
  11. \usage{
  12. get.isotopes.pattern(formula,minAbund=0.1)
  13. }
  14. \arguments{
  15. \item{formula}{A \code{cdkFormula} object.}
  16. \item{minAbund}{Minimal abundance of the isotopes to be added in the combinatorial search.}
  17. }
  18. \value{
  19. Objects of class IsotopePatternGenerator, from the \code{IMolecularFormula} package
  20. }
  21. \keyword{programming}
  22. \seealso{
  23. \code{\link{get.formula}},
  24. \code{\link{set.charge.formula}},
  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. }