canonicalize {ChemmineR} | R Documentation

## Canonicalize

### 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

    canonicalize(sdf)

### 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

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

    ## End(Not run)

[Package ChemmineR version 3.44.0 Index]