regenerateCoords


	  A SDF or SDFset object whose coordinates will be re-generated.



	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.


ChemmineR is a cheminformatics package for analyzing drug-like small molecule data in R. Its latest version contains functions for efficient processing of large numbers of molecules, physicochemical/structural property predictions, structural similarity searching, classification and clustering of compound libraries with a wide spectrum of algorithms. In addition, it offers visualization functions for compound clustering results and chemical structures.

Thomas Girke

ChemmineR

Cheminformatics Toolkit for R

regenerateCoords function

A SDF or SDFset object whose coordinates will be re-generated.

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: Re-generate 2D Coordinates

Description

Usage

Arguments

Value

See Also

Examples