rcdk (version 2.4)

view.molecule.2d: View 2D Structure Diagrams

Description

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.

Usage

view.molecule.2d(molecule, ncol = 4, cellx = 200, celly = 200)

Arguments

molecule

If a single molecules 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 a

ncol

The number of columns if a grid is desired

cellx

The width of the grid cells

celly

The height of the grid cells

Value

• Nothing

Details

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.

See Also

view.molecule.table, view.molecule.3d