ambit2.core.smiles
Class DeduceBondSystemTool

java.lang.Object
  ambit2.core.smiles.DeduceBondSystemTool

public class DeduceBondSystemTool
extends java.lang.Object

Tool that tries to deduce bond orders based on connectivity and hybridization for a number of common ring systems.

Constructor Summary

DeduceBondSystemTool()
Constructor for the DeduceBondSystemTool object.

Method Summary

org.openscience.cdk.interfaces.IMolecule	fixAromaticBondOrders(org.openscience.cdk.interfaces.IMolecule molecule)
boolean	isInterrupted()
boolean	isOK(org.openscience.cdk.interfaces.IMolecule m)
void	setInterrupted(boolean interrupted)

Methods inherited from class java.lang.Object

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

Constructor Detail

DeduceBondSystemTool

public DeduceBondSystemTool()

Constructor for the DeduceBondSystemTool object.

Method Detail

isOK

public boolean isOK(org.openscience.cdk.interfaces.IMolecule m)
             throws org.openscience.cdk.exception.CDKException

Throws:

org.openscience.cdk.exception.CDKException

fixAromaticBondOrders

public org.openscience.cdk.interfaces.IMolecule fixAromaticBondOrders(org.openscience.cdk.interfaces.IMolecule molecule)
                                                               throws org.openscience.cdk.exception.CDKException

Throws:

org.openscience.cdk.exception.CDKException

setInterrupted

public void setInterrupted(boolean interrupted)

isInterrupted

public boolean isInterrupted()