view.table {rcdk} | R Documentation |
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.
view.table(molecules, dat, cellx = 200, celly = 200)
molecules |
A list of jobRef objects that represent
IAtomContainer |
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 |
cellx |
Initial width of the table cells |
celly |
Initial height of the table cells |
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.
Nothing
Rajarshi Guha (rguha@indiana.edu)
sp <- get.smiles.parser() smiles <- c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1', 'C1CCC1CC(CN(C)(C))CC(=O)CC') mols <- sapply(smiles, parse.smiles, parser=sp) dframe <- data.frame(x = runif(4), toxicity = factor(c('Toxic', 'Toxic', 'Nontoxic', 'Nontoxic')), solubility = c('yes', 'yes', 'no', 'yes')) ## Not run: view.table(mols[1:4], dframe)