Kekulization
@Deprecated public class FixBondOrdersTool extends Object
Constructor and Description |
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FixBondOrdersTool()
Deprecated.
Constructor for the FixBondOrdersTool object.
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Modifier and Type | Method and Description |
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boolean |
isInterrupted()
Deprecated.
Returns if the next or running calculation should be interrupted.
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IAtomContainer |
kekuliseAromaticRings(IAtomContainer molecule)
Deprecated.
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)
Deprecated.
Sets if the calculation should be interrupted.
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public FixBondOrdersTool()
public IAtomContainer kekuliseAromaticRings(IAtomContainer molecule) throws CDKException
molecule
- The IAtomContainer
to kekuliseIAtomContainer
with kekule structureCDKException
public void setInterrupted(boolean interrupted)
interrupted
- true, if the calculation should be cancelledpublic boolean isInterrupted()
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