public class LonePairElectronChecker extends Object
Constructor and Description |
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LonePairElectronChecker() |
Modifier and Type | Method and Description |
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boolean |
allSaturated(IAtomContainer ac)
Determines of all atoms on the AtomContainer have
the right number the lone pair electrons.
|
boolean |
isSaturated(IAtomContainer container)
Determines of all atoms on the AtomContainer have the
right number the lone pair electrons.
|
boolean |
isSaturated(IAtom atom,
IAtomContainer ac)
Checks if an Atom is saturated their lone pair electrons
by comparing it with known AtomTypes.
|
void |
saturate(IAtomContainer atomContainer)
Saturates a molecule by setting appropriate number lone pair electrons.
|
void |
saturate(IAtom atom,
IAtomContainer ac)
Saturates an IAtom by adding the appropriate number lone pairs.
|
public boolean isSaturated(IAtomContainer container) throws CDKException
CDKException
public boolean allSaturated(IAtomContainer ac) throws CDKException
CDKException
public boolean isSaturated(IAtom atom, IAtomContainer ac) throws CDKException
CDKException
public void saturate(IAtomContainer atomContainer) throws CDKException
CDKException
public void saturate(IAtom atom, IAtomContainer ac) throws CDKException
CDKException
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