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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
get.smiles(molecule, flavor = smiles.flavors(c('Generic')), smigen = NULL)
A Java object of class IAtomContainer
IAtomContainer
Customizations for SMILES generation. See smiles.flavors
smiles.flavors
An instance of SmilesGenerator, which can be useful if you are generating SMILES for a large number of molecules
SmilesGenerator
An R character object containing the SMILES
smiles.flavors, parse.smiles
parse.smiles
# NOT RUN { m <- parse.smiles('C1C=CCC1N(C)c1ccccc1')[[1]] get.smiles(m) get.smiles(m, smiles.flavors(c('Generic','UseAromaticSymbols'))) # }
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