Package net.sf.jniinchi
Class JniInchiBond
java.lang.Object
net.sf.jniinchi.JniInchiBond
Encapsulates properties of InChI Bond. See inchi_api.h.
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Field Summary
FieldsModifier and TypeFieldDescriptionprivate JniInchiAtom
Origin atom in bond.private JniInchiAtom
Target atom in bond.private INCHI_BOND_STEREO
Bond 2D stereo definition.private INCHI_BOND_TYPE
Bond type. -
Constructor Summary
ConstructorsConstructorDescriptionJniInchiBond
(JniInchiAtom atO, JniInchiAtom atT, int type, int stereo) JniInchiBond
(JniInchiAtom atO, JniInchiAtom atT, INCHI_BOND_TYPE type) Create bond.JniInchiBond
(JniInchiAtom atO, JniInchiAtom atT, INCHI_BOND_TYPE type, INCHI_BOND_STEREO stereo) Create bond. -
Method Summary
Modifier and TypeMethodDescriptionvoid
debug()
Outputs information on bond, for debugging purposes.Returns bond stereochemistry.Returns bond type.Generates string representation of information on bond, for debugging purposes.(package private) int
(package private) int
Returns atom at bond origin.Returns atom at bond target.void
setStereoDefinition
(INCHI_BOND_STEREO stereo) Set 2D stereo definition.
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Field Details
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atomOrigin
Origin atom in bond. -
atomTarget
Target atom in bond. -
type
Bond type. -
stereo
Bond 2D stereo definition.
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Constructor Details
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JniInchiBond
public JniInchiBond(JniInchiAtom atO, JniInchiAtom atT, INCHI_BOND_TYPE type, INCHI_BOND_STEREO stereo) Create bond.- Parameters:
atO
- Origin atomatT
- Target atomtype
- Bond typestereo
- Bond 2D stereo definition
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JniInchiBond
JniInchiBond(JniInchiAtom atO, JniInchiAtom atT, int type, int stereo) -
JniInchiBond
Create bond.- Parameters:
atO
- Origin atomatT
- Target atomtype
- Bond type
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Method Details
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setStereoDefinition
Set 2D stereo definition.- Parameters:
stereo
- Bond 2D stereo definition
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getOriginAtom
Returns atom at bond origin.- Returns:
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getTargetAtom
Returns atom at bond target.- Returns:
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getBondType
Returns bond type.- Returns:
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getBondStereo
Returns bond stereochemistry.- Returns:
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getDebugString
Generates string representation of information on bond, for debugging purposes. -
debug
public void debug()Outputs information on bond, for debugging purposes. -
getInchiBondType
int getInchiBondType() -
getInchiBondStereo
int getInchiBondStereo()
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