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org::openscience::cdk::graph::invariant::CanonicalLabeler Class Reference

List of all members.

Detailed Description

Canonically lables an atom container implementing the algorithm published in David Weininger et.al. {.cite WEI89}. The Collections.sort() method uses a merge sort which is stable and runs in n log(n).

.module standard

Oliver Horlacher <oliver.horlacher@therastrat.com> .created 2002-02-26
.keyword canonicalization

Definition at line 53 of file CanonicalLabeler.java.

Public Member Functions

synchronized void canonLabel (IAtomContainer atomContainer)

Private Member Functions

void breakTies (ArrayList v)
ArrayList createInvarLabel (IAtomContainer atomContainer)
boolean isInvPart (ArrayList v)
void primeProduct (ArrayList v, IAtomContainer atomContainer)
void rankArrayList (ArrayList v)
void sortArrayList (ArrayList v)
void step2 (ArrayList v, IAtomContainer atoms)
void step3 (ArrayList v, IAtomContainer atoms)

The documentation for this class was generated from the following file:

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