ambit2.smarts

Class EquivalenceTester

java.lang.Object

ambit2.smarts.EquivalenceTester

public class EquivalenceTester
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
int[]	atomClasses
int	nClasses
org.openscience.cdk.interfaces.IAtomContainer	target

Constructor Summary

Constructors

Constructor and Description
EquivalenceTester()

Method Summary

Modifier and Type	Method and Description
boolean	equivalentAtoms(org.openscience.cdk.interfaces.IAtom a1, org.openscience.cdk.interfaces.IAtom a2)
boolean	equivalentMaps(List<org.openscience.cdk.interfaces.IAtom> map1, List<org.openscience.cdk.interfaces.IAtom> map2)
List<List<org.openscience.cdk.interfaces.IAtom>>	filterEquivalentMappings(List<List<org.openscience.cdk.interfaces.IAtom>> maps)
void	findAtomClasses()
void	quickFindEquivalentTerminalHAtoms()
void	setTarget(org.openscience.cdk.interfaces.IAtomContainer t)

Methods inherited from class java.lang.Object

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

Field Detail

target

public org.openscience.cdk.interfaces.IAtomContainer target

atomClasses

public int[] atomClasses

nClasses

public int nClasses

Constructor Detail

EquivalenceTester

public EquivalenceTester()

Method Detail

setTarget

public void setTarget(org.openscience.cdk.interfaces.IAtomContainer t)

quickFindEquivalentTerminalHAtoms

public void quickFindEquivalentTerminalHAtoms()

equivalentMaps

public boolean equivalentMaps(List<org.openscience.cdk.interfaces.IAtom> map1,
                              List<org.openscience.cdk.interfaces.IAtom> map2)

filterEquivalentMappings

public List<List<org.openscience.cdk.interfaces.IAtom>> filterEquivalentMappings(List<List<org.openscience.cdk.interfaces.IAtom>> maps)

equivalentAtoms

public boolean equivalentAtoms(org.openscience.cdk.interfaces.IAtom a1,
                               org.openscience.cdk.interfaces.IAtom a2)

findAtomClasses

public void findAtomClasses()