public abstract class StereoCenteralityTool extends Utility
Constructor and Description |
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StereoCenteralityTool() |
Modifier and Type | Method and Description |
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static java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> |
getChirality2D(org.openscience.cdk.interfaces.IAtomContainer ac,
CDKPerceptor perceptor) |
static java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> |
getChirality2D(org.openscience.cdk.interfaces.IReaction reaction)
This Chirality is based on the 2D with stereo code written by John May in our collaboration.
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canonicalise, circularFragment, getAtomContainer, getAtomContainer, getAtomIndexByID, getAtoms, getBondOrderSign, getCanonicalisedBondChangePattern, getCanonisedBondChangePattern, getCircularFragment, getCircularReactionPatternFingerprints, getCircularSMILES, getMoleculeID, getMoleculeID, getNeighbourBondOrderCountFromRing, getSignature, getSmallestRingSet, getSMILES, getSMILES, initializeMolecule, setCircularFingerprints, setCircularSignatureFingerprints, setFragmentMatches, setReactionCenterMatches
printBEMatrix, printReactionMatrix, writeBEMatrix, writeReactionMatrix
public static java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> getChirality2D(org.openscience.cdk.interfaces.IReaction reaction) throws org.openscience.cdk.exception.CDKException, java.lang.CloneNotSupportedException
reaction
- org.openscience.cdk.exception.CDKException
java.lang.CloneNotSupportedException
public static java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> getChirality2D(org.openscience.cdk.interfaces.IAtomContainer ac, CDKPerceptor perceptor)
ac
- perceptor
-