generate3DCoords: Generate 3D Coords
In ChemmineR: Cheminformatics Toolkit for R
Description
Usage
Arguments
Value
Author(s)
Examples
Description
Uses Open Babel to compute 3D coordinates given an SDFset with
only 2D coordinates.
Usage
1
generate3DCoords(sdf)
Arguments
sdf
Any sdfset object.
Value
A new SDFset in which all compounds have 3D coordinates.
Author(s)
Kevin Horan
Examples
1
2
3
4
5
## Not run:
data(sdfsample)
sdf3D = generate3DCoords(sdfsample[1])
## End(Not run)
ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.
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Description Usage Arguments Value Author(s) Examples
Description
Uses Open Babel to compute 3D coordinates given an SDFset with only 2D coordinates.
Usage
1 | generate3DCoords(sdf)
|
Arguments
sdf |
Any sdfset object. |
Value
A new SDFset in which all compounds have 3D coordinates.
Author(s)
Kevin Horan
Examples
1 2 3 4 5 | ## 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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