regenerateCoords {ChemmineR} | R Documentation

## Re-generate 2D Coordinates

### Description

This uses Open Babel (requires ChemmineOB package) to re-generate the 2D coordinates of compounds. This often results in a nicer layout of the compound when plotting.

### Usage

    regenerateCoords(sdf)

### Arguments

`sdf` | A SDF or SDFset object whose coordinates will be re-generated.

### Value

Either an SDF object if given an SDF, or else and SDFset.

### Author(s)

Kevin Horan

### See Also

`plotStruc`

### Examples

    	## Not run:
    		data(sdfsample)
    		prettySdfset = regenerateCoords(sdfsample[1:4])

    ## End(Not run)

[Package ChemmineR version 3.32.1 Index]