/rcdk/man/ops.Rd

http://github.com/rajarshi/cdkr · Unknown · 35 lines · 35 code · 0 blank · 0 comment · 0 complexity · 277fc26426936309d5c5e8dca98bb2ca MD5 · raw file

  1. \name{do.aromaticity}
  2. \alias{do.aromaticity}
  3. \alias{do.typing}
  4. \alias{do.isotopes}
  5. \title{
  6. Perform Aromaticity Detection, atom typing or isotopic configuration
  7. }
  8. \description{
  9. These methods can be used to perform aromaticity detection, atom
  10. typing or isotopic configuration on a molecule object. In general, when molecules are
  11. loaded via \code{\link{load.molecules}} these are performed by
  12. default. If molecules are obtained via \code{\link{parse.smiles}}
  13. these operations are not performed and so the user should call one or
  14. both of these methods to corrrectly configure a molecule.
  15. }
  16. \usage{
  17. do.aromaticity(molecule)
  18. do.typing(molecule)
  19. do.isotopes(molecule)
  20. }
  21. \arguments{
  22. \item{molecule}{The molecule on which the operation is to be
  23. performed. Should of class \code{jobjRef} with a \code{jclass}
  24. attribute of \code{IAtomContainer}}
  25. }
  26. \value{
  27. No return value. If the operations fail an exception is thrown and an
  28. error message is printed
  29. }
  30. \keyword{programming}
  31. \seealso{
  32. \code{\link{load.molecules}},
  33. \code{\link{parse.smiles}}
  34. }
  35. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}