PageRenderTime 73ms CodeModel.GetById 71ms app.highlight 1ms RepoModel.GetById 0ms app.codeStats 1ms

/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{
13view.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{
34smiles <- c('CCC', 'CCN', 'CCN(C)(C)',
35            'c1ccccc1Cc1ccccc1',
36            'C1CCC1CC(CN(C)(C))CC(=O)CC')
37mols <- parse.smiles(smiles)
38dframe <- 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
44\seealso{
45  \code{\link{view.molecule.2d}}
46}
47\keyword{programming}
48
49\author{Rajarshi Guha (\email{rajarshi.guha@gmail.com})}