Package org.openscience.cdk.interfaces

Interface IChemModel

All Superinterfaces:

Cloneable, ICDKObject, IChemObject

All Known Implementing Classes:

ChemModel, ChemModel, DebugChemModel

public interface IChemModel
extends IChemObject

An object containing multiple MoleculeSet and the other lower level concepts like rings, sequences, fragments, etc.

Source code:

main

Belongs to CDK module:

interfaces

Method Summary

Modifier and Type	Method	Description
ICrystal	getCrystal()	Gets the Crystal contained in this ChemModel.
IAtomContainerSet	getMoleculeSet()	Returns the IAtomContainerSet of this ChemModel.
IReactionSet	getReactionSet()	Gets the ReactionSet contained in this ChemModel.
IRingSet	getRingSet()	Returns the RingSet of this ChemModel.
boolean	isEmpty()	Returns true if this ChemModel is empty.
void	setCrystal(ICrystal crystal)	Sets the Crystal contained in this ChemModel.
void	setMoleculeSet(IAtomContainerSet setOfMolecules)	Sets the IAtomContainerSet of this ChemModel.
void	setReactionSet(IReactionSet sor)	Sets the ReactionSet contained in this ChemModel.
void	setRingSet(IRingSet ringSet)	Sets the RingSet of this ChemModel.

Methods inherited from interface org.openscience.cdk.interfaces.ICDKObject

getBuilder

Methods inherited from interface org.openscience.cdk.interfaces.IChemObject

addListener, addProperties, clone, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty, toString

Method Detail

getMoleculeSet

IAtomContainerSet getMoleculeSet()

Returns the IAtomContainerSet of this ChemModel.

Returns:

The IAtomContainerSet of this ChemModel

See Also:

setMoleculeSet(org.openscience.cdk.interfaces.IAtomContainerSet)

setMoleculeSet

void setMoleculeSet(IAtomContainerSet setOfMolecules)

Sets the IAtomContainerSet of this ChemModel.

Parameters:

setOfMolecules - the content of this model

See Also:

getMoleculeSet()

getRingSet

IRingSet getRingSet()

Returns the RingSet of this ChemModel.

Returns:

the ringset of this model

See Also:

setRingSet(org.openscience.cdk.interfaces.IRingSet)

setRingSet

void setRingSet(IRingSet ringSet)

Sets the RingSet of this ChemModel.

Parameters:

ringSet - the content of this model

See Also:

getRingSet()

getCrystal

ICrystal getCrystal()

Gets the Crystal contained in this ChemModel.

Returns:

The crystal in this model

See Also:

setCrystal(org.openscience.cdk.interfaces.ICrystal)

setCrystal

void setCrystal(ICrystal crystal)

Sets the Crystal contained in this ChemModel.

Parameters:

crystal - the Crystal to store in this model

See Also:

getCrystal()

getReactionSet

IReactionSet getReactionSet()

Gets the ReactionSet contained in this ChemModel.

Returns:

The ReactionSet in this model

See Also:

setReactionSet(org.openscience.cdk.interfaces.IReactionSet)

setReactionSet

void setReactionSet(IReactionSet sor)

Sets the ReactionSet contained in this ChemModel.

Parameters:

sor - the ReactionSet to store in this model

See Also:

getReactionSet()

isEmpty

boolean isEmpty()

Returns true if this ChemModel is empty.

Returns:

a boolean indicating if this model has no content