Kekulization
@Deprecated public class DeduceBondSystemTool extends Object
The calculation can be interrupted with setInterrupted(boolean)
,
but assumes that this class is not used in a threaded fashion. When a calculation
is interrupted, the boolean is reset to false.
Constructor and Description |
---|
DeduceBondSystemTool()
Deprecated.
Constructor for the DeduceBondSystemTool object.
|
DeduceBondSystemTool(AllRingsFinder ringFinder)
Deprecated.
Constructor for the DeduceBondSystemTool object accepting a custom
AllRingsFinder . |
Modifier and Type | Method and Description |
---|---|
IAtomContainer |
fixAromaticBondOrders(IAtomContainer atomContainer)
Deprecated.
Added missing bond orders based on atom type information.
|
boolean |
isInterrupted()
Deprecated.
Returns if the next or running calculation should be interrupted.
|
boolean |
isOK(IAtomContainer m)
Deprecated.
Determines if, according to the algorithms implemented in this class, the given
AtomContainer has properly distributed double bonds.
|
void |
setInterrupted(boolean interrupted)
Deprecated.
Sets if the calculation should be interrupted.
|
public DeduceBondSystemTool()
public DeduceBondSystemTool(AllRingsFinder ringFinder)
AllRingsFinder
.ringFinder
- a custom AllRingsFinder
.public boolean isOK(IAtomContainer m) throws CDKException
m
- IAtomContainer
to check the bond orders for.CDKException
- thrown when something went wrongpublic IAtomContainer fixAromaticBondOrders(IAtomContainer atomContainer) throws CDKException
atomContainer
- IAtomContainer
for which to distribute double bond ordersIAtomContainer
with assigned double bonds.CDKException
- if something went wrong.public void setInterrupted(boolean interrupted)
interrupted
- true, if the calculation should be canceledpublic boolean isInterrupted()
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