openBabelPlot {ChemmineR} | R Documentation |
Plots compound structure(s) for molecules stored in SDF and SDFset containers.
openBabelPlot(sdfset, height=600, noHbonds = TRUE, regenCoords=FALSE)
sdfset |
Object of class |
height |
The height of the image in pixels. The generated image is always square, so this will also be the width. |
noHbonds |
If |
regenCoords |
If ChemmineOB is installed and this option is TRUE, then Open
Babel will be used to re-generate the 2D coords for each
compound before plotting it. This often results in a nicer
layout. If you want to save the results of the coord
re-generation, call the |
The function openBablePlot
depicts a 2D compound structure based
on the XY-coordinates specified in the atom block of an SDF.
If more than one compound is given in the SDFset, they will be arranged in a grid layout.
Kevin Horan
sdf.visualize
## Not run: ## Import SDFset sample set data(sdfsample) (sdfset <- sdfsample) ## Plot single compound structure openBabelPlot(sdfset[1]) ## Plot several compounds structures openBabelPlot(sdfset[1:4]) ## End(Not run)