/rcdk/man/viewtable.Rd
http://github.com/rajarshi/cdkr · Unknown · 49 lines · 47 code · 2 blank · 0 comment · 0 complexity · 207efa3b725450f9e2fdcc11791d49e5 MD5 · raw file
- \name{view.table}
- \alias{view.table}
- \title{
- View 2D Structures With Data
- }
- \description{
- The CDK is capable of generating 2D structure diagrams. This function
- can be used to view a set of molecules along with some associated
- data. The format of the output is a table, where the first column are
- the 2D images of the molecules, followed by the data columns.
- }
- \usage{
- view.table(molecules, dat, cellx = 200, celly = 200)
- }
- \arguments{
- \item{molecules}{A list of \code{jobRef} objects that represent
- \code{IAtomContainer}}
- \item{dat}{A data.frame containing numeric or character columns. If
- columns are named they will be used in the data table. If not, names
- are autogenerated. The number of rows of the data.frame should be
- equal to the number of molecules}
- \item{cellx}{Initial width of the table cells}
- \item{celly}{Initial height of the table cells}
- }
- \value{
- Nothing
- }
- \details{
- Due to event handling issues, the depiction will show on OS X, but
- the window will be unresponsive. The depictions will work fine on
- Linux and Windows.
- }
- \examples{
- smiles <- c('CCC', 'CCN', 'CCN(C)(C)',
- 'c1ccccc1Cc1ccccc1',
- 'C1CCC1CC(CN(C)(C))CC(=O)CC')
- mols <- parse.smiles(smiles)
- dframe <- data.frame(x = runif(4),
- toxicity = factor(c('Toxic', 'Toxic', 'Nontoxic', 'Nontoxic')),
- solubility = c('yes', 'yes', 'no', 'yes'))
- \dontrun{view.table(mols[1:4], dframe)}
- }
- \seealso{
- \code{\link{view.molecule.2d}}
- }
- \keyword{programming}
- \author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}