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

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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

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

ChemmineR documentation built on Nov. 17, 2017, 1:52 p.m.