canonicalize: Canonicalize
In girke-lab/ChemmineR-git-svn-bridge: 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-git-svn-bridge documentation built on May 17, 2019, 5:25 a.m.
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.
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.
Embedding an R snippet on your website
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.