rcdk (version 3.1.8.1)

get.smiles: Get the SMILES for 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)

Arguments

molecule

A Java object of class IAtomContainer

Value

• An R character object containing the SMILES

Examples

sp <- get.smiles.parser()
smiles <- c('CCC', 'CCN', 'CCN(C)(C)', 'c1ccccc1Cc1ccccc1','C1CCC1CC(CN(C)(C))CC(=O)CC')
mols <- parse.smiles(smiles)