get.smiles {rcdk} | R Documentation |
Generate a SMILES representation of a molecule.
Description
The function will generate a SMILES representation of an 'IAtomContainer' object. The default parameters of the CDK SMILES generator are used. This can mean that for large ring systems the method may fail. See CDK Javadocs for more information
Usage
get.smiles(molecule, flavor = smiles.flavors(c("Generic")), smigen = NULL)
Arguments
molecule |
The molecule to query. Should be a 'jobjRef' representing an 'IAtomContainer' |
flavor |
The type of SMILES to generate. See |
smigen |
A pre-existing SMILES generator object. By default, a new one is created from the specified flavor |
Value
A character string containing the generated SMILES
Author(s)
Rajarshi Guha (rajarshi.guha@gmail.com)
References
See Also
Examples
m <- parse.smiles('C1C=CCC1N(C)c1ccccc1')[[1]]
get.smiles(m)
get.smiles(m, smiles.flavors(c('Generic','UseAromaticSymbols')))
[Package rcdk version 3.8.1 Index]