generate3DCoords: Generate 3D Coords
In girke-lab/ChemmineR: Cheminformatics Toolkit for R
generate3DCoords R Documentation
Generate 3D Coords
Description
Uses Open Babel to compute 3D coordinates given an SDFset with
only 2D coordinates.
Usage
generate3DCoords(sdf)
Arguments
sdf
Any sdfset object.
Value
A new SDFset in which all compounds have 3D coordinates.
Author(s)
Kevin Horan
Examples
## Not run:
data(sdfsample)
sdf3D = generate3DCoords(sdfsample[1])
## End(Not run)
girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.
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| generate3DCoords | R Documentation |
Generate 3D Coords
Description
Uses Open Babel to compute 3D coordinates given an SDFset with only 2D coordinates.
Usage
generate3DCoords(sdf)
Arguments
sdf |
Any sdfset object. |
Value
A new SDFset in which all compounds have 3D coordinates.
Author(s)
Kevin Horan
Examples
## Not run:
data(sdfsample)
sdf3D = generate3DCoords(sdfsample[1])
## End(Not run)
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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