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/rcdk/man/getmol2formula.Rd

http://github.com/rajarshi/cdkr
Unknown | 31 lines | 30 code | 1 blank | 0 comment | 0 complexity | b7003142474268862a59b24cc884f1c4 MD5 | raw file
  1. \name{get.mol2formula}
  2. \alias{get.mol2formula}
  3. \title{
  4. Parser a molecule to formula object.
  5. }
  6. \description{
  7. This function convert a molecule object to a formula object.
  8. }
  9. \usage{
  10. get.mol2formula(molecule, charge=0)
  11. }
  12. \arguments{
  13. \item{molecule}{The molecule to be parsed.},
  14. \item{charge}{The charge characterizing the molecule.},
  15. }
  16. \value{
  17. Objects of class MolecularFormulaManipulator, from the \code{IMolecularFormulaManipulator} package
  18. }
  19. \examples{
  20. molecule <- parse.smiles("N")[[1]]
  21. convert.implicit.to.explicit(molecule)
  22. formula <- get.mol2formula(molecule,charge=0)
  23. }
  24. \keyword{programming}
  25. \seealso{
  26. \code{\link{set.charge.formula}},
  27. \code{\link{get.isotopes.pattern}},
  28. \code{\link{isvalid.formula}}
  29. }
  30. \author{Miguel Rojas-Cherto (\email{miguelrojasch@yahoo.es})}