public interface IChangeCalculator
Modifier and Type | Method and Description |
---|---|
java.util.List<BondChange> |
getBondChangeList() |
java.lang.Iterable<AtomStereoChangeInformation> |
getConformationChangeList() |
BEMatrix |
getEductBEMatrix() |
AtomAtomMappingContainer |
getMappingContainer() |
java.util.Map<org.openscience.cdk.interfaces.IAtom,org.openscience.cdk.interfaces.IAtom> |
getMappingMap() |
BEMatrix |
getProductBEMatrix() |
java.util.Collection<org.openscience.cdk.interfaces.IAtom> |
getReactionCenterSet() |
RMatrix |
getRMatrix() |
java.util.List<AtomStereoChangeInformation> |
getStereoChangeList() |
boolean |
hasRMatrix() |
void |
printBMatrix() |
void |
printEMatrix() |
void |
printRMatrix() |
void |
writeBMatrix(java.io.File outputFile) |
void |
writeEMatrix(java.io.File outputFile) |
void |
writeRMatrix(java.io.File outputFile) |
BEMatrix getEductBEMatrix()
BEMatrix getProductBEMatrix()
RMatrix getRMatrix()
void printBMatrix()
void printEMatrix()
void printRMatrix()
void writeBMatrix(java.io.File outputFile)
outputFile
- void writeEMatrix(java.io.File outputFile)
outputFile
- void writeRMatrix(java.io.File outputFile)
outputFile
- boolean hasRMatrix()
java.util.Map<org.openscience.cdk.interfaces.IAtom,org.openscience.cdk.interfaces.IAtom> getMappingMap()
java.util.List<BondChange> getBondChangeList()
java.util.Collection<org.openscience.cdk.interfaces.IAtom> getReactionCenterSet()
java.util.List<AtomStereoChangeInformation> getStereoChangeList()
java.lang.Iterable<AtomStereoChangeInformation> getConformationChangeList()
AtomAtomMappingContainer getMappingContainer()