canonicalize {ChemmineR} | R Documentation |
Canonicalizes the atom numbering of a compound. The implimentation of this function is in Open Babel and requires the ChemmineOB package to function.
canonicalize(sdf)
sdf |
Any sdfset object. |
A new SDFset in which all compounds have been canonicalized
Kevin Horan
http://openbabel.org/api/2.3/canonical_code_algorithm.shtml
data(sdfsample) canonicalSdf = canonicalize(sdfsample[1])