Package | Description |
---|---|
uk.ac.ebi.reactionblast.mapping | |
uk.ac.ebi.reactionblast.mechanism | |
uk.ac.ebi.reactionblast.mechanism.helper |
Modifier and Type | Method and Description |
---|---|
java.util.Map<IMappingAlgorithm,Reactor> |
CallableAtomMappingTool.getSolutions() |
Modifier and Type | Method and Description |
---|---|
static void |
CallableAtomMappingTool.writeMappingRXN(Reactor reactor,
java.lang.String outputDirectoryName,
java.lang.String outFileName)
Creates mapping PDFs for all the processed reaction mappings
|
Modifier and Type | Method and Description |
---|---|
Reactor |
MappingSolution.getReactor() |
Constructor and Description |
---|
MappingSolution(BondChangeCalculator bondChangeCalculator,
IMappingAlgorithm ma,
org.openscience.cdk.interfaces.IReaction reaction,
Reactor reactor,
double bondEnergyChange,
int totalCarbonBondChanges,
int totalBondChanges,
int totalFragmentChanges,
int totalStereoChanges,
int smallestFragmentCount,
int localScore,
double energyDelta) |
Constructor and Description |
---|
AtomAtomMappingContainer(Reactor reactor,
boolean withoutH)
Class constructor.
|