@TestClass(value="org.openscience.cdk.graph.invariant.CanonicalLabelerTest") public class CanonicalLabeler extends Object
Constructor and Description |
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CanonicalLabeler() |
@TestMethod(value="testCanonLabel_IAtomContainer,testSomeMoleculeWithDifferentStartingOrder") public void canonLabel(IAtomContainer atomContainer)
The Collections.sort() method uses a merge sort which is stable and runs in n log(n).
It is assumed that a chemicaly valid AtomContainer is provided: this method does not check the correctness of the AtomContainer. Negative H counts will cause a NumberFormatException to be thrown.
atomContainer
- The molecule to label