Package | Description |
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org.openscience.cdk.aromaticity | |
org.openscience.cdk.graph |
Constructor and Description |
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Aromaticity(ElectronDonation model,
CycleFinder cycles)
Create an aromaticity model using the specified electron donation
model which is tested on the cycles . |
Modifier and Type | Method and Description |
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static CycleFinder |
Cycles.all()
Create a cycle finder which will compute all simple cycles in a molecule.
|
static CycleFinder |
Cycles.all(int length)
All cycles of smaller than or equal to the specified length.
|
static CycleFinder |
Cycles.allOrVertexShort()
Deprecated.
use
Cycles.or(org.openscience.cdk.graph.CycleFinder, org.openscience.cdk.graph.CycleFinder) to define a custom fall-back |
static CycleFinder |
Cycles.cdkAromaticSet()
Create a cycle finder which will compute a set of cycles traditionally
used by the CDK to test for aromaticity.
|
static CycleFinder |
Cycles.edgeShort()
Create a cycle finder which will compute the shortest cycles of each
vertex in a molecule.
|
static CycleFinder |
Cycles.essential()
Create a cycle finder which will compute the essential cycles of a
molecule.
|
static CycleFinder |
Cycles.mcb()
Create a cycle finder which will compute the minimum cycle basis (MCB) of
a molecule.
|
static CycleFinder |
Cycles.or(CycleFinder primary,
CycleFinder auxiliary)
Use an auxiliary cycle finder if the primary method was intractable.
|
static CycleFinder |
Cycles.relevant()
Create a cycle finder which will compute the relevant cycle basis (RC) of
a molecule.
|
static CycleFinder |
Cycles.tripletShort()
Create a cycle finder which will compute the triplet short cycles of a
molecule.
|
static CycleFinder |
Cycles.unchorded(CycleFinder original)
Derive a new cycle finder that only provides cycles without a chord.
|
static CycleFinder |
Cycles.vertexShort()
Create a cycle finder which will compute the shortest cycles of each
vertex in a molecule.
|
Modifier and Type | Method and Description |
---|---|
static CycleFinder |
Cycles.or(CycleFinder primary,
CycleFinder auxiliary)
Use an auxiliary cycle finder if the primary method was intractable.
|
static CycleFinder |
Cycles.unchorded(CycleFinder original)
Derive a new cycle finder that only provides cycles without a chord.
|
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