regenerateCoords: Re-generate 2D Coordinates

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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)

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.