view.molecule.2d {rcdk} | R Documentation |
The CDK is capable of generating 2D structure diagrams. This function encapsulates the calls to the API to generate individual structure diagrams as well as grids of 2D structures.
view.molecule.2d(molecule, ncol = 4, cellx = 200, celly = 200)
molecule |
If a single molecule is to be viewed this should be a
reference to a IAtomContainer object. If multiple molecules
are to be viewed this should be a list of such objects. If a
character is specified then it is taken as the name of a file and
the molecules are loaded from the file |
ncol |
The number of columns if a grid is desired |
cellx |
The width of the grid cells |
celly |
The height of the grid cells |
If a jobjRef
is passed it should be a reference to an
IAtomContainer
object. In case the first argument is of class
character it is assumed to be a file and is loaded by the function.
This function can be used to view a single molecule or multiple
molecules. If a list
of molecule objects is supplied the
molecules are displayed as a grid of 2D viewers. In case a file is
specified, it will display a single molecule or multiple molecules
depending on how many molecules are loaded.
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)