ambit2.tautomers.tools

Class CustomTautomerFilters

java.lang.Object

ambit2.tautomers.tools.CustomTautomerFilters

public class CustomTautomerFilters
extends Object

Constructor Summary

Constructors

Constructor and Description
CustomTautomerFilters()

Method Summary

Modifier and Type	Method and Description
boolean	checkNewAlleneAtoms(org.openscience.cdk.interfaces.IAtomContainer mol, boolean allowNewAlleneAtom, boolean allowNewCyclicAlleneAtom)
boolean	hasAlleneAtomsInCycle(org.openscience.cdk.interfaces.IAtomContainer mol)
boolean	hasNewAlleneAtoms(org.openscience.cdk.interfaces.IAtomContainer mol)
boolean	hasNewAlleneAtomsInCycle(org.openscience.cdk.interfaces.IAtomContainer mol)
void	setup(org.openscience.cdk.interfaces.IAtomContainer mol)
void	setup(org.openscience.cdk.interfaces.IAtomContainer mol, org.openscience.cdk.interfaces.IRingSet rSet)

Methods inherited from class java.lang.Object

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

Constructor Detail

CustomTautomerFilters

public CustomTautomerFilters()

Method Detail

setup

public void setup(org.openscience.cdk.interfaces.IAtomContainer mol)

setup

public void setup(org.openscience.cdk.interfaces.IAtomContainer mol,
                  org.openscience.cdk.interfaces.IRingSet rSet)

checkNewAlleneAtoms

public boolean checkNewAlleneAtoms(org.openscience.cdk.interfaces.IAtomContainer mol,
                                   boolean allowNewAlleneAtom,
                                   boolean allowNewCyclicAlleneAtom)

hasNewAlleneAtoms

public boolean hasNewAlleneAtoms(org.openscience.cdk.interfaces.IAtomContainer mol)

hasNewAlleneAtomsInCycle

public boolean hasNewAlleneAtomsInCycle(org.openscience.cdk.interfaces.IAtomContainer mol)

hasAlleneAtomsInCycle

public boolean hasAlleneAtomsInCycle(org.openscience.cdk.interfaces.IAtomContainer mol)