public class ReactionMechanismTool
extends java.lang.Object
implements java.io.Serializable
Constructor and Description |
---|
ReactionMechanismTool(org.openscience.cdk.interfaces.IReaction reaction,
boolean forcedMapping,
boolean generate2D,
boolean generate3D) |
ReactionMechanismTool(org.openscience.cdk.interfaces.IReaction reaction,
boolean forcedMapping,
boolean generate2D,
boolean generate3D,
IStandardizer standardizer) |
Modifier and Type | Method and Description |
---|---|
java.util.Collection<MappingSolution> |
getAllSolutions() |
java.lang.String |
getMappingDescription() |
MappingSolution |
getSelectedSolution() |
public ReactionMechanismTool(org.openscience.cdk.interfaces.IReaction reaction, boolean forcedMapping, boolean generate2D, boolean generate3D) throws java.lang.Exception
reaction
- forcedMapping
- force re-mapping of the reactionsgenerate2D
- deduce stereo on 2Dgenerate3D
- deduce stereo on 3Djava.lang.Exception
public ReactionMechanismTool(org.openscience.cdk.interfaces.IReaction reaction, boolean forcedMapping, boolean generate2D, boolean generate3D, IStandardizer standardizer) throws org.openscience.cdk.exception.CDKException, java.lang.AssertionError, java.lang.Exception
reaction
- forcedMapping
- generate2D
- generate3D
- standardizer
- org.openscience.cdk.exception.CDKException
java.lang.AssertionError
java.lang.Exception
public java.lang.String getMappingDescription()
public MappingSolution getSelectedSolution()
public java.util.Collection<MappingSolution> getAllSolutions()