org.helm.notation2.tools

Class MDLUtils

java.lang.Object

org.helm.notation2.tools.MDLUtils

public final class MDLUtils
extends Object

MDLUtils, class to generate MDL for a HELM molecule.

Author:

hecht

Method Summary

Methods

Modifier and Type	Method and Description
static String	generateMDL(org.helm.notation2.parser.notation.HELM2Notation helm2notation) method to generate MDL for a HELM molecule

Methods inherited from class java.lang.Object

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

Method Detail

generateMDL

public static String generateMDL(org.helm.notation2.parser.notation.HELM2Notation helm2notation)
                          throws BuilderMoleculeException,
                                 org.helm.chemtoolkit.CTKException,
                                 NotationException,
                                 ChemistryException

method to generate MDL for a HELM molecule

Parameters:

helm2notation - input HELM2Notation

Returns:

MDL

Throws:

BuilderMoleculeException - if the helm molecule can not be built

org.helm.chemtoolkit.CTKException - general ChemToolKit exception passed to HELMToolKit

NotationException - if notation is not valid

ChemistryException - if the Chemistry Engine can not be initialized