canonicalize: Canonicalize
In girke-lab/ChemmineR: Cheminformatics Toolkit for R
canonicalize 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)
girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.
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| canonicalize | 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)
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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