ambit2.reactions.fragmentation

Class FragmentationRule

java.lang.Object

ambit2.reactions.fragmentation.FragmentationRule

public class FragmentationRule
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
IsomorphismTester	isoTester
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer	query
ambit2.reactions.fragmentation.FragmentationRule.Type	ruleType
String	smarts

Constructor Summary

Constructors

Constructor and Description
FragmentationRule()
FragmentationRule(String smarts, org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer query, IsomorphismTester isoTester)

Method Summary

Modifier and Type	Method and Description
void	applyRule(org.openscience.cdk.interfaces.IAtomContainer container)
static void	disconectBonds(org.openscience.cdk.interfaces.IAtomContainer container, ArrayList<org.openscience.cdk.interfaces.IBond> bonds)
static void	disconectBonds(org.openscience.cdk.interfaces.IAtomContainer container, int[] bondIndex)

Methods inherited from class java.lang.Object

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

Field Detail

smarts

public String smarts

query

public org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer query

ruleType

public ambit2.reactions.fragmentation.FragmentationRule.Type ruleType

isoTester

public IsomorphismTester isoTester

Constructor Detail

FragmentationRule

public FragmentationRule()

FragmentationRule

public FragmentationRule(String smarts,
                         org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer query,
                         IsomorphismTester isoTester)

Method Detail

applyRule

public void applyRule(org.openscience.cdk.interfaces.IAtomContainer container)

disconectBonds

public static void disconectBonds(org.openscience.cdk.interfaces.IAtomContainer container,
                                  ArrayList<org.openscience.cdk.interfaces.IBond> bonds)

disconectBonds

public static void disconectBonds(org.openscience.cdk.interfaces.IAtomContainer container,
                                  int[] bondIndex)