view.molecule.3d {rcdk}R Documentation

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

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.

Value

Nothing

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

view.molecule.table, view.molecule.2d


[Package rcdk version 2.6.1 Index]