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/rcdk/man/viewtable.Rd

http://github.com/rajarshi/cdkr
Unknown | 49 lines | 47 code | 2 blank | 0 comment | 0 complexity | 207efa3b725450f9e2fdcc11791d49e5 MD5 | raw file
  1. \name{view.table}
  2. \alias{view.table}
  3. \title{
  4. View 2D Structures With Data
  5. }
  6. \description{
  7. The CDK is capable of generating 2D structure diagrams. This function
  8. can be used to view a set of molecules along with some associated
  9. data. The format of the output is a table, where the first column are
  10. the 2D images of the molecules, followed by the data columns.
  11. }
  12. \usage{
  13. view.table(molecules, dat, cellx = 200, celly = 200)
  14. }
  15. \arguments{
  16. \item{molecules}{A list of \code{jobRef} objects that represent
  17. \code{IAtomContainer}}
  18. \item{dat}{A data.frame containing numeric or character columns. If
  19. columns are named they will be used in the data table. If not, names
  20. are autogenerated. The number of rows of the data.frame should be
  21. equal to the number of molecules}
  22. \item{cellx}{Initial width of the table cells}
  23. \item{celly}{Initial height of the table cells}
  24. }
  25. \value{
  26. Nothing
  27. }
  28. \details{
  29. Due to event handling issues, the depiction will show on OS X, but
  30. the window will be unresponsive. The depictions will work fine on
  31. Linux and Windows.
  32. }
  33. \examples{
  34. smiles <- c('CCC', 'CCN', 'CCN(C)(C)',
  35. 'c1ccccc1Cc1ccccc1',
  36. 'C1CCC1CC(CN(C)(C))CC(=O)CC')
  37. mols <- parse.smiles(smiles)
  38. dframe <- data.frame(x = runif(4),
  39. toxicity = factor(c('Toxic', 'Toxic', 'Nontoxic', 'Nontoxic')),
  40. solubility = c('yes', 'yes', 'no', 'yes'))
  41. \dontrun{view.table(mols[1:4], dframe)}
  42. }
  43. \seealso{
  44. \code{\link{view.molecule.2d}}
  45. }
  46. \keyword{programming}
  47. \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}