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

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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

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	## Not run: 
	data(sdfsample)
	canonicalSdf = canonicalize(sdfsample[1])
	
## End(Not run)

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