regenerateCoords: Re-generate 2D Coordinates

Description Usage Arguments Value Author(s) See Also Examples

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

1

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

1
2
3
4
5
	## Not run: 
		data(sdfsample)
		prettySdfset = regenerateCoords(sdfsample[1:4])
	
## End(Not run)


Search within the ChemmineR package
Search all R packages, documentation and source code

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

Please suggest features or report bugs with the GitHub issue tracker.

All documentation is copyright its authors; we didn't write any of that.