Cycles
API
Cycles.sssr(IAtomContainer)
@Deprecated public class SSSRFinder extends Object
Additional related algorithms from [Berger, F. and Gritzmann, P. and De Vries, S., Cyclic Invariants for Molecular Graphs, 2004, Lehrstuhl für Angewandte Geometrie und Diskrete Mathematik, Technische Universität München, http://www-m9.ma.tum.de/dm/cycles/].
Constructor and Description |
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SSSRFinder(IAtomContainer container)
Deprecated.
Constructs a SSSRFinder for a specified molecule.
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Modifier and Type | Method and Description |
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List |
findEquivalenceClasses()
Deprecated.
Finds the "interchangeability" equivalence classes.
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IRingSet |
findEssentialRings()
Deprecated.
Finds the Set of Essential Rings.
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IRingSet |
findRelevantRings()
Deprecated.
Finds the Set of Relevant Rings.
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IRingSet |
findSSSR()
Deprecated.
Finds a Smallest Set of Smallest Rings.
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int[] |
getEquivalenceClassesSizeVector()
Deprecated.
Returns a vector containing the size of the "interchangeability" equivalence classes.
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int[] |
getSSSRWeightVector()
Deprecated.
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 ringspublic 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 SSSRCopyright © 2017. All Rights Reserved.