canonicalize: Canonicalize
In girke-lab/ChemmineR-release: Cheminformatics Toolkit for R
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
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
Examples
1
2
data(sdfsample)
canonicalSdf = canonicalize(sdfsample[1])
girke-lab/ChemmineR-release documentation built on May 17, 2019, 5:26 a.m.
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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 | 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
Examples
1 2 | data(sdfsample)
canonicalSdf = canonicalize(sdfsample[1])
|
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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