regenerateCoords {ChemmineR} | R Documentation |
This uses Open Babel (requires ChemmineOB package) to re-generate the 2D coordinates of compounds. This often results in a nicer layout of the compound when plotting.
regenerateCoords(sdf)
sdf |
A SDF or SDFset object whose coordinates will be re-generated. |
Either an SDF object if given an SDF, or else and SDFset.
Kevin Horan
## Not run: data(sdfsample) prettySdfset = regenerateCoords(sdfsample[1:4]) ## End(Not run)