Package org.openscience.cdk.smsd.tools

Class MoleculeSanityCheck

java.lang.Object

org.openscience.cdk.smsd.tools.MoleculeSanityCheck

@Deprecated
public class MoleculeSanityCheck
extends Object

Deprecated.

SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.

Class that cleans a molecule before MCS search.

Author:

Syed Asad Rahman <asad@ebi.ac.uk>

Constructor Summary

Constructors

Constructor	Description
MoleculeSanityCheck()	Deprecated.

Method Summary

Modifier and Type	Method	Description
static IAtomContainer	checkAndCleanMolecule(IAtomContainer molecule)	Deprecated. Modules for cleaning a molecule
static void	configure(IAtomContainer mol)	Deprecated. Fixes Aromaticity of the molecule i.e. need to find rings and aromaticity again since added H's

Methods inherited from class java.lang.Object

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

Constructor Details

MoleculeSanityCheck

public MoleculeSanityCheck()

Deprecated.

Method Details

checkAndCleanMolecule

public static IAtomContainer checkAndCleanMolecule(IAtomContainer molecule)

Deprecated.

Modules for cleaning a molecule

Parameters:

molecule -

Returns:

cleaned AtomContainer

configure

public static void configure(IAtomContainer mol)

Deprecated.

Fixes Aromaticity of the molecule i.e. need to find rings and aromaticity again since added H's

Parameters:

mol -