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/rcdk/man/removehydrogens.Rd

http://github.com/rajarshi/cdkr
Unknown | 22 lines | 21 code | 1 blank | 0 comment | 0 complexity | 682e15e0b92eeb40feb4c7878e069308 MD5 | raw file
  1. \name{remove.hydrogens}
  2. \alias{remove.hydrogens}
  3. \title{
  4. Remove Hydrogens from a Molecule
  5. }
  6. \description{
  7. This function generate a new \code{IAtomContainer} object in which the
  8. hydrogens have been removed. This can be useful for descriptor
  9. calculations.
  10. }
  11. \usage{
  12. remove.hydrogens(molecule)
  13. }
  14. \arguments{
  15. \item{molecule}{A Java object of class \code{IAtomContainer}}
  16. }
  17. \value{
  18. A \code{jobref} that refers to a \code{IAtomContainer} object
  19. }
  20. \keyword{programming}
  21. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}