Package net.sf.jniinchi
Class JniInchiStructure
java.lang.Object
net.sf.jniinchi.JniInchiStructure
- Direct Known Subclasses:
JniInchiInput
,JniInchiOutputStructure
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Field Summary
FieldsModifier and TypeFieldDescriptionprivate List<JniInchiAtom>
List of atoms.private List<JniInchiBond>
List of bonds.private List<JniInchiStereo0D>
List of stero parities. -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionaddAtom
(JniInchiAtom atom) Adds atom to inchi molecule.void
addAtoms
(JniInchiAtom... atoms) Convenience method to add multiple atoms to molecule.addBond
(JniInchiBond bond) Adds bond to inchi molecule.void
addBonds
(JniInchiBond... bonds) Convenience method to add multiple bonds to molecule.addStereo0D
(JniInchiStereo0D parity) Adds 0D stereo parity to inchi molecule.getAtom
(int i) Returns atom from structure.(package private) int
getAtomIndex
(JniInchiAtom atom) getBond
(int i) Returns bond from structure.int
Returns number of atoms in structure.int
Returns number of bonds in structure.int
Returns number of stereo parities in strucuture.getStereo0D
(int i) Returns stereo parity from structure.(package private) int
getStereo0DIndex
(JniInchiStereo0D stereo) void
setStructure
(JniInchiStructure structure)
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Field Details
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atomList
List of atoms. -
bondList
List of bonds. -
stereoList
List of stero parities.
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Constructor Details
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JniInchiStructure
public JniInchiStructure()
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Method Details
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getNumAtoms
public int getNumAtoms()Returns number of atoms in structure. -
getNumBonds
public int getNumBonds()Returns number of bonds in structure. -
getNumStereo0D
public int getNumStereo0D()Returns number of stereo parities in strucuture. -
addAtom
Adds atom to inchi molecule.- Parameters:
atom
- Atom to add- Returns:
- Added atom
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addAtoms
Convenience method to add multiple atoms to molecule.- Parameters:
atoms
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addBond
Adds bond to inchi molecule.- Parameters:
bond
- Bond to add- Returns:
- Added bond
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addBonds
Convenience method to add multiple bonds to molecule.- Parameters:
bonds
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addStereo0D
Adds 0D stereo parity to inchi molecule.- Parameters:
parity
- Parity to add- Returns:
- Added parity
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getAtom
Returns atom from structure.- Parameters:
i
- Index of atom to return.- Returns:
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getBond
Returns bond from structure.- Parameters:
i
- Index of bond to return.- Returns:
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getStereo0D
Returns stereo parity from structure.- Parameters:
i
- Index of stereo parity to return.- Returns:
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setStructure
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getAtomIndex
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getStereo0DIndex
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