net.sf.jniinchi
Class JniInchiStructure

java.lang.Object
  net.sf.jniinchi.JniInchiStructure

Direct Known Subclasses:

JniInchiInput, JniInchiOutputStructure

public class JniInchiStructure
extends Object

Author:

Sam Adams

Constructor Summary

JniInchiStructure()

Method Summary

JniInchiAtom	addAtom(JniInchiAtom atom) Adds atom to inchi molecule.
void	addAtoms(JniInchiAtom... atoms) Convenience method to add multiple atoms to molecule.
JniInchiBond	addBond(JniInchiBond bond) Adds bond to inchi molecule.
void	addBonds(JniInchiBond... bonds) Convenience method to add multiple bonds to molecule.
JniInchiStereo0D	addStereo0D(JniInchiStereo0D parity) Adds 0D stereo parity to inchi molecule.
JniInchiAtom	getAtom(int i) Returns atom from structure.
JniInchiBond	getBond(int i) Returns bond from structure.
int	getNumAtoms() Returns number of atoms in structure.
int	getNumBonds() Returns number of bonds in structure.
int	getNumStereo0D() Returns number of stereo parities in strucuture.
JniInchiStereo0D	getStereo0D(int i) Returns stereo parity from structure.
void	setStructure(JniInchiStructure structure)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

JniInchiStructure

public JniInchiStructure()

Method Detail

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

public JniInchiAtom addAtom(JniInchiAtom atom)

Adds atom to inchi molecule.

Parameters:

atom - Atom to add

Returns:

Added atom

addAtoms

public void addAtoms(JniInchiAtom... atoms)

Convenience method to add multiple atoms to molecule.

Parameters:

atoms -

addBond

public JniInchiBond addBond(JniInchiBond bond)

Adds bond to inchi molecule.

Parameters:

bond - Bond to add

Returns:

Added bond

addBonds

public void addBonds(JniInchiBond... bonds)

Convenience method to add multiple bonds to molecule.

Parameters:

bonds -

addStereo0D

public JniInchiStereo0D addStereo0D(JniInchiStereo0D parity)

Adds 0D stereo parity to inchi molecule.

Parameters:

parity - Parity to add

Returns:

Added parity

getAtom

public JniInchiAtom getAtom(int i)

Returns atom from structure.

Parameters:

i - Index of atom to return.

Returns:

getBond

public JniInchiBond getBond(int i)

Returns bond from structure.

Parameters:

i - Index of bond to return.

Returns:

getStereo0D

public JniInchiStereo0D getStereo0D(int i)

Returns stereo parity from structure.

Parameters:

i - Index of stereo parity to return.

Returns:

setStructure

public void setStructure(JniInchiStructure structure)