Package | Description |
---|---|
org.openscience.cdk.graph | |
org.openscience.cdk.graph.invariant | |
org.openscience.cdk.isomorphism |
Modifier and Type | Method and Description |
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IRingSet |
SpanningTree.getAllRings() |
IRingSet |
SpanningTree.getBasicRings() |
IAtomContainer |
SpanningTree.getPath(IAtomContainer spt,
IAtom a1,
IAtom a2) |
Modifier and Type | Method and Description |
---|---|
static double[] |
HuLuIndexTool.getAtomWeights(AtomContainer atomContainer) |
static double |
HuLuIndexTool.getEAIDNumber(AtomContainer atomContainer)
Calculates the extended adjacency matrix index.
|
static double[][] |
HuLuIndexTool.getExtendedAdjacenyMatrix(AtomContainer atomContainer) |
int[] |
EquivalentClassPartitioner.getTopoEquivClassbyHuXu(IAtomContainer atomContainer)
Get the topological equivalent class of the molecule
|
Constructor and Description |
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IsomorphismTester(IMolecule mol)
Constructor for the IsomorphismTester object
|