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/rcdk/man/setproperty.Rd

http://github.com/rajarshi/cdkr
Unknown | 36 lines | 36 code | 0 blank | 0 comment | 0 complexity | 94251814ef329b146d4191996167b038 MD5 | raw file
  1. \name{set.property}
  2. \alias{set.property}
  3. \title{
  4. Set A Property On A Molecule
  5. }
  6. \description{
  7. This function allows one to add a keyed property to a molecule. The
  8. key must be a string, but the value can be string, numeric or even an
  9. arbitrary Java object (of class \code{jobjRef})
  10. }
  11. \usage{
  12. set.property(molecule, key, value)
  13. }
  14. \arguments{
  15. \item{molecule}{A Java object of class \code{IAtomContainer}}
  16. \item{key}{A string naming the property}
  17. \item{value}{The value of the property. This can be character,
  18. integer, double or of class \code{jobjRef}}
  19. }
  20. \value{
  21. None
  22. }
  23. \examples{
  24. smiles <- 'c1ccccc1'
  25. mol <- parse.smiles(smiles)[[1]]
  26. set.property(mol, 'prop1', 23.45)
  27. set.property(mol, 'prop2', 'inactive')
  28. get.properties(mol)
  29. }
  30. \keyword{programming}
  31. \seealso{
  32. \code{\link{get.property}},
  33. \code{\link{get.properties}},
  34. \code{\link{remove.property}}
  35. }
  36. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}