org.openscience.cdk.tools

Class CDKUtilities

java.lang.Object

org.openscience.cdk.tools.CDKUtilities

public class CDKUtilities
extends Object

Utility class written by Todd Martin, for help in his QSAR descriptors and SMILES parser. Seems to have overlap with, at least, cdk.normalize.Normalizer.

TODO: merge with Normalizer.

Author:

Todd Martin

See Also:

Normalizer

Constructor Summary

Constructors

Constructor and Description
CDKUtilities()

Method Summary

Methods

Modifier and Type	Method and Description
static void	fixAromaticityForXLogP(IMolecule m)
static boolean	fixNitroGroups2(IMolecule m)
static String	fixSmiles(String Smiles)
static void	fixSulphurH(IMolecule m)

Methods inherited from class java.lang.Object

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

Constructor Detail

CDKUtilities

public CDKUtilities()

Method Detail

fixSmiles

public static String fixSmiles(String Smiles)

fixNitroGroups2

public static boolean fixNitroGroups2(IMolecule m)

fixAromaticityForXLogP

public static void fixAromaticityForXLogP(IMolecule m)

fixSulphurH

public static void fixSulphurH(IMolecule m)