canonicalNumbering: Canonical Numbering

In ChemmineR: Cheminformatics Toolkit for R

Description

Computes a re-arrangement required to transform the atom numbering of the given compound into the canonical atom numbering. This function uses the OBGraphSym and CanonicalLabels classes of Open Babel to compute the re-arrangement.

Usage

canonicalNumbering(sdf)

Arguments

sdf	Any sdfset object.

Value

A list of vectors of index values. Each item in the list corresponds to one of the given compounds. The values of a list item are the re-arrangement of the atoms. For example, if the value in item 1, column 1 is 25, that means that atom number 1 in the original compound should become atom number 25 in the canonical version of that compound.

Author(s)

Kevin Horan

References

http://openbabel.org/api/2.3/canonical_code_algorithm.shtml

See Also

canonicalize

Examples

	## Not run: 
	data(sdfsample)
	labels = canonicalNumbering(sdfsample[1])
	
## End(Not run)

ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.