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()
All basic rings and the all pairs of basic rings share at least one edge
combined.
|
IRingSet |
SpanningTree.getBasicRings()
The basic rings of the spanning tree.
|
IAtomContainer |
SpanningTree.getPath(IAtomContainer spt,
IAtom atom1,
IAtom atom2)
Find a path connected a1 and a2 in the tree.
|
Modifier and Type | Method and Description |
---|---|
static double[] |
HuLuIndexTool.getAtomWeights(IAtomContainer atomContainer) |
static double |
HuLuIndexTool.getEAIDNumber(IAtomContainer atomContainer)
Calculates the extended adjacency matrix index.
|
static double[][] |
HuLuIndexTool.getExtendedAdjacenyMatrix(IAtomContainer atomContainer) |
int[] |
EquivalentClassPartitioner.getTopoEquivClassbyHuXu(IAtomContainer atomContainer)
Get the topological equivalent class of the molecule.
|
Constructor and Description |
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IsomorphismTester(IAtomContainer mol)
Constructor for the IsomorphismTester object
|
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