public class CalculationProcess
extends java.lang.Object
implements java.io.Serializable
Modifier and Type | Field and Description |
---|---|
protected org.openscience.cdk.interfaces.IReaction |
reaction |
Constructor and Description |
---|
CalculationProcess(boolean removeHydrogen,
org.openscience.cdk.interfaces.IReaction reaction,
IMappingAlgorithm algorithm) |
Modifier and Type | Method and Description |
---|---|
int |
getDelta() |
org.openscience.cdk.interfaces.IReaction |
getMappedReaction() |
MoleculeMoleculeMapping |
getReactionBlastMolMapping() |
protected static void |
initializeMolecule(org.openscience.cdk.interfaces.IAtomContainer atomContainer) |
public CalculationProcess(boolean removeHydrogen, org.openscience.cdk.interfaces.IReaction reaction, IMappingAlgorithm algorithm)
removeHydrogen
- reaction
- algorithm
- public org.openscience.cdk.interfaces.IReaction getMappedReaction()
public int getDelta()
public MoleculeMoleculeMapping getReactionBlastMolMapping()
protected static void initializeMolecule(org.openscience.cdk.interfaces.IAtomContainer atomContainer) throws org.openscience.cdk.exception.CDKException
atomContainer
- Atom container where rings are to be markedorg.openscience.cdk.exception.CDKException
- if there is a problem in ring perception or
aromaticity detection, which is usually related to a timeout in the ring
finding code.