Package org.openscience.cdk.isomorphism

Class IsomorphismTester

java.lang.Object

org.openscience.cdk.isomorphism.IsomorphismTester

All Implemented Interfaces:

Serializable

public class IsomorphismTester
extends Object
implements Serializable

A too simplistic implementation of an isomorphism test for chemical graphs.

Important: as it uses the MorganNumbersTools it does not take bond order into account.

Alternatively, you can use the UniversalIsomorphismTester.

Author:

steinbeck

See Also:

• MorganNumbersTools
• UniversalIsomorphismTester
• Serialized Form

Source code:

main

Belongs to CDK module:

standard

Keywords:

isomorphism

Created on:

2001-09-10

Constructor Summary

Constructors

Constructor	Description
IsomorphismTester()	Constructor for the IsomorphismTester object
IsomorphismTester(IAtomContainer mol)	Constructor for the IsomorphismTester object

Method Summary

Modifier and Type	Method	Description
boolean	isIsomorphic(IAtomContainer mol2)	Checks whether a given molecule is isomorphic with the one that has been assigned to this IsomorphismTester at construction time.
boolean	isIsomorphic(IAtomContainer mol1, IAtomContainer mol2)	Checks whether a given molecule is isomorphic with the one that has been assigned to this IsomorphismTester at construction time.

Methods inherited from class java.lang.Object

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

Constructor Details

IsomorphismTester

public IsomorphismTester()

Constructor for the IsomorphismTester object

IsomorphismTester

public IsomorphismTester(IAtomContainer mol)
                  throws NoSuchAtomException

Constructor for the IsomorphismTester object

Throws:

NoSuchAtomException

Method Details

isIsomorphic

public boolean isIsomorphic(IAtomContainer mol1,
 IAtomContainer mol2)

Checks whether a given molecule is isomorphic with the one that has been assigned to this IsomorphismTester at construction time.

Parameters:

mol1 - A first molecule to check against the second one

mol2 - A second molecule to check against the first

Returns:

True, if the two molecules are isomorphic

isIsomorphic

public boolean isIsomorphic(IAtomContainer mol2)

Checks whether a given molecule is isomorphic with the one that has been assigned to this IsomorphismTester at construction time.

Parameters:

mol2 - A molecule to check

Returns:

True, if the two molecules are isomorphic