generate3DCoords {ChemmineR} | R Documentation

## Generate 3D Coords

### Description

Uses Open Babel to compute 3D coordinates given an SDFset with only 2D coordinates.

### Usage

    generate3DCoords(sdf)

### Arguments

`sdf` | Any sdfset object.

### Value

A new SDFset in which all compounds have 3D coordinates.

### Author(s)

Kevin Horan

### Examples

    	## Not run:
    		data(sdfsample)
    		sdf3D = generate3DCoords(sdfsample[1])

    ## End(Not run)

[Package ChemmineR version 3.36.0 Index]