generate3DCoords {ChemmineR} | R Documentation |
Uses Open Babel to compute 3D coordinates given an SDFset with only 2D coordinates.
generate3DCoords(sdf)
sdf |
Any sdfset object. |
A new SDFset in which all compounds have 3D coordinates.
Kevin Horan
## Not run: data(sdfsample) sdf3D = generate3DCoords(sdfsample[1]) ## End(Not run)