rcdk (version 2.4)

view.molecule.3d: View a 3D Molecular Structure

Description

This function allows you to view a 3D molecular structure using the Jmol viewer. It is also possible to supply a script that Jmol will evaluate. Once the viewer window is shown, all the available Jmol commands and functionality is available

Usage

view.molecule.3d(molecule, ncol = 4, cellx = 200, celly = 200, script = NA)

Arguments

molecule

A jobjRef, list of jobjRef objects or character indicating the path to the structure 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

script

A character containing valid Jmol scripting commands

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 Jmol 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.2d