draw.molecule {rcdk}R Documentation

Edit a 2D Molecular Structure

Description

This function allows you to draw a 2D structure and obtain the resultant structure as a Molecule object. Note that the structure that is returned contains only 2D coordinates

Usage

draw.molecule(molecule = NA)

Arguments

molecule A CDK IAtomContainer object. If specified, then the editor is loaded with the molecule. If NA, the editor will be blank

Value

A list of Molecule objects

Author(s)

Rajarshi Guha (rguha@indiana.edu)

See Also

view.molecule.table, view.molecule.3d, view.molecule.2d


[Package rcdk version 2.6.1 Index]