@TestClass(value="org.openscience.cdk.ringsearch.SSSRFinderTest") public class SSSRFinder extends Object
Additional related algorithms from .
Constructor and Description |
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SSSRFinder(IAtomContainer container)
Constructs a SSSRFinder for a specified molecule.
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Modifier and Type | Method and Description |
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List |
findEquivalenceClasses()
Finds the "interchangeability" equivalence classes.
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IRingSet |
findEssentialRings()
Finds the Set of Essential Rings.
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IRingSet |
findRelevantRings()
Finds the Set of Relevant Rings.
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IRingSet |
findSSSR()
Finds a Smallest Set of Smallest Rings.
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int[] |
getEquivalenceClassesSizeVector()
Returns a vector containing the size of the "interchangeability" equivalence classes.
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int[] |
getSSSRWeightVector()
Returns a vector containing the lengths of the rings in a SSSR.
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public SSSRFinder(IAtomContainer container)
container
- the molecule to be searched for rings@TestMethod(value="testFindSSSR,testFindSSSR_IAtomContainer") public IRingSet findSSSR()
public IRingSet findEssentialRings()
public IRingSet findRelevantRings()
public List findEquivalenceClasses()
public int[] getSSSRWeightVector()
int[]
containing the length of the rings in a SSSRpublic int[] getEquivalenceClassesSizeVector()
int[]
containing the size of the equivalence classes in a SSSR