@TestClass(value="org.openscience.cdk.smiles.FixBondOrdersToolTest") public class FixBondOrdersTool extends Object
Constructor and Description |
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FixBondOrdersTool()
Constructor for the FixBondOrdersTool object.
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Modifier and Type | Method and Description |
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boolean |
isInterrupted()
Returns if the next or running calculation should be interrupted.
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IMolecule |
kekuliseAromaticRings(IMolecule molecule)
kekuliseAromaticRings - function to add double/single bond order information for molecules having rings containing all atoms marked SP2 or Planar3 hybridisation.
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void |
setInterrupted(boolean interrupted)
Sets if the calculation should be interrupted.
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public FixBondOrdersTool()
@TestMethod(value="testLargeRingSystem") public IMolecule kekuliseAromaticRings(IMolecule molecule) throws CDKException
molecule
- The IMolecule
to kekuliseIMolecule
with kekule structureCDKException
@TestMethod(value="testInterruption") public void setInterrupted(boolean interrupted)
interrupted
- true, if the calculation should be cancelled@TestMethod(value="testInterruption") public boolean isInterrupted()