org.jmol.smiles
Class SmilesParser

java.lang.Object
  org.jmol.smiles.SmilesParser

public class SmilesParser
extends java.lang.Object

Parses a SMILES String to create a SmilesMolecule. The SMILES specification has been found at http://www.daylight.com/smiles/. Currently this parser supports only parts of the SMILES specification. An example on how to use it:

 try {
   SmilesParser sp = new SmilesParser();
   SmilesMolecule sm = sp.parseSmiles("CC(C)C(=O)O");
   // Use the resulting molecule 
 } catch (InvalidSmilesException e) {
   // Exception management
 }
 

See Also:

SMILES Home Page

Constructor Summary

SmilesParser()
SmilesParser constructor

Method Summary

SmilesMolecule

parseSmiles(java.lang.String smiles) Parse a SMILES String

Methods inherited from class java.lang.Object

equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

SmilesParser

public SmilesParser()

SmilesParser constructor

Method Detail

parseSmiles

public SmilesMolecule parseSmiles(java.lang.String smiles)
                           throws InvalidSmilesException

Parse a SMILES String

Parameters:

smiles - SMILES String

Returns:

Molecule corresponding to smiles

Throws:

InvalidSmilesException