get.smiles

A Java object of class <code>IAtomContainer</code>

molecule

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

programming

This package allows the user to access functionality in the
 CDK, a Java framework for cheminformatics. This allows the user to load
 molecules, evaluate fingerprints, calculate molecular descriptors and so on. 
 In addition the CDK API allows the user to view structures in 2D.

get.smiles: Get the SMILES for a Molecule

Description

Usage

Arguments

Value