get.smiles {rcdk} | R Documentation |
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)
molecule |
A Java object of class IAtomContainer |
An R character object containing the SMILES
Rajarshi Guha (rguha@indiana.edu)
sp <- get.smiles.parser() smiles <- c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1','C1CCC1CC(CN(C)(C))CC(=O)CC') mols <- sapply(smiles, parse.smiles, parser=sp)