generate3DCoords: Generate 3D Coords

Description Usage Arguments Value Author(s) Examples

Description

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

Usage

1

Arguments

sdf

Any sdfset object.

Value

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

Author(s)

Kevin Horan

Examples

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

ChemmineR documentation built on May 31, 2017, 12:23 p.m.

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