org.openscience.cdk.smsd.tools

Class MoleculeSanityCheck

java.lang.Object

org.openscience.cdk.smsd.tools.MoleculeSanityCheck

Deprecated.

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

@Deprecated
public class MoleculeSanityCheck
extends Object

Class that cleans a molecule before MCS search.

Author:

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

Source code:

master

Belongs to CDK module:

smsd

Constructor Summary

Constructors

Constructor and Description
MoleculeSanityCheck() Deprecated.

Method Summary

Modifier and Type	Method and 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.

Methods inherited from class java.lang.Object

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

Constructor Detail

MoleculeSanityCheck

public MoleculeSanityCheck()

Deprecated.

Method Detail

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 -