[Cdk-commits] SF.net SVN: cdk:[12229] cdk/trunk/src/main/org/openscience/cdk/smiles/ SmilesParser.java

[<gil...@us...>]

Revision: 12229
          http://cdk.svn.sourceforge.net/cdk/?rev=12229&view=rev
Author:   gilleain
Date:     2008-09-08 09:26:06 +0000 (Mon, 08 Sep 2008)

Log Message:
-----------
Convenience constructor added.

Modified Paths:
--------------
    cdk/trunk/src/main/org/openscience/cdk/smiles/SmilesParser.java

Modified: cdk/trunk/src/main/org/openscience/cdk/smiles/SmilesParser.java
===================================================================
--- cdk/trunk/src/main/org/openscience/cdk/smiles/SmilesParser.java	2008-09-08 09:09:00 UTC (rev 12228)
+++ cdk/trunk/src/main/org/openscience/cdk/smiles/SmilesParser.java	2008-09-08 09:26:06 UTC (rev 12229)
@@ -26,6 +26,7 @@
 package org.openscience.cdk.smiles;
 
 import org.openscience.cdk.CDKConstants;
+import org.openscience.cdk.DefaultChemObjectBuilder;
 import org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector;
 import org.openscience.cdk.atomtype.CDKAtomTypeMatcher;
 import org.openscience.cdk.exception.InvalidSmilesException;
@@ -80,16 +81,24 @@
 public class SmilesParser {
 
 	private final static String HAS_HARDCODED_HYDROGEN_COUNT = "SmilesParser.HasHardcodedHydrogenCount";
-	
+
 	private LoggingTool logger;
 	private CDKHydrogenAdder hAdder;
-		
+
 	private int status = 0;
 	protected IChemObjectBuilder builder;
 
 	/**
+	 * Construct a SmilesParser that uses a {@link DefaultChemObjectBuilder}
+	 * to build IMolecules.
+	 */
+	public SmilesParser() {
+		this(DefaultChemObjectBuilder.getInstance());
+	}
+
+	/**
 	 * Constructor for the SmilesParser object.
-	 * 
+	 *
 	 * @param builder IChemObjectBuilder used to create the IMolecules from
 	 */
 	public SmilesParser(IChemObjectBuilder builder)
@@ -173,7 +182,7 @@
 	 */
 	public IMolecule parseSmiles(String smiles) throws InvalidSmilesException {
 		IMolecule molecule = this.parseString(smiles);
-		
+
 		// perceive atom types
 		CDKAtomTypeMatcher matcher = CDKAtomTypeMatcher.getInstance(molecule.getBuilder());
 		int i = 0;
@@ -414,7 +423,7 @@
 				}
 			} catch (InvalidSmilesException exc)
 			{
-				logger.error("InvalidSmilesException while parsing char (in parseSmiles()) '" + 
+				logger.error("InvalidSmilesException while parsing char (in parseSmiles()) '" +
 					mychar + "': " + exc.getMessage());
 				logger.debug(exc);
 				throw exc;
@@ -596,7 +605,7 @@
 
 		String retString = s.substring(pos, pos + 2);
 
-		if (retString.charAt(0) < '0' || retString.charAt(0) > '9' || 
+		if (retString.charAt(0) < '0' || retString.charAt(0) > '9' ||
 			retString.charAt(1) < '0' || retString.charAt(1) > '9')
 			throw new InvalidSmilesException("Percent sign ring closure numbers must be two-digit.");
 
@@ -766,7 +775,7 @@
 			partner = thisNode;
 			bond = builder.newBond(atom, partner, bondStat);
 			      if (bondIsAromatic) {
-            	
+
                 bond.setFlag(CDKConstants.ISAROMATIC, true);
             }
 			molecule.addBond(bond);
@@ -821,6 +830,6 @@
 			}
 		}
 	}
-	
+
 }
 


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