canonicalize: Canonicalize

Description Usage Arguments Value Author(s) References See Also Examples

Description

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

Usage

1

Arguments

sdf

Any sdfset object.

Value

A new SDFset in which all compounds have been canonicalized

Author(s)

Kevin Horan

References

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

See Also

canonicalNumbering

Examples

1
2
	data(sdfsample)
	canonicalSdf = canonicalize(sdfsample[1])

girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.