canonicalize


	Canonicalizes the atom numbering of a compound. The implimentation
	of this function is in Open Babel and requires the ChemmineOB
	package to function. 


canonical

morgan

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

canonicalize function

Canonicalizes the atom numbering of a compound. The implimentation
	of this function is in Open Babel and requires the ChemmineOB
	package to function.

canonicalize: Canonicalize

Description

Usage

Arguments

Value

References

See Also

Examples