Package org.openscience.cdk.interfaces
Interface IChemModel
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- 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
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Field Summary
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Fields inherited from interface org.openscience.cdk.interfaces.IChemObject
ALIPHATIC, AROMATIC, CONJUGATED, HYDROGEN_BOND_ACCEPTOR, HYDROGEN_BOND_DONOR, IN_RING, MAPPED, NOT_IN_RING, PLACED, REACTIVE_CENTER, SINGLE_OR_DOUBLE, TYPEABLE, VISITED
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Method Summary
All Methods Instance Methods Abstract Methods 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
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Methods inherited from interface org.openscience.cdk.interfaces.IChemObject
addListener, addProperties, clear, clone, flags, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, getProperty, is, notifyChanged, notifyChanged, removeListener, removeProperty, set, setFlag, setFlags, setID, setNotification, setProperties, setProperty, toString
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Method Detail
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getMoleculeSet
IAtomContainerSet getMoleculeSet()
Returns the IAtomContainerSet of this ChemModel.- Returns:
- The
IAtomContainerSet
of this ChemModel - See Also:
setMoleculeSet(org.openscience.cdk.interfaces.IAtomContainerSet)
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setMoleculeSet
void setMoleculeSet(IAtomContainerSet setOfMolecules)
Sets the IAtomContainerSet of this ChemModel.- Parameters:
setOfMolecules
- the content of this model- See Also:
getMoleculeSet()
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getRingSet
IRingSet getRingSet()
Returns the RingSet of this ChemModel.- Returns:
- the ringset of this model
- See Also:
setRingSet(org.openscience.cdk.interfaces.IRingSet)
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setRingSet
void setRingSet(IRingSet ringSet)
Sets the RingSet of this ChemModel.- Parameters:
ringSet
- the content of this model- See Also:
getRingSet()
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getCrystal
ICrystal getCrystal()
Gets the Crystal contained in this ChemModel.- Returns:
- The crystal in this model
- See Also:
setCrystal(org.openscience.cdk.interfaces.ICrystal)
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setCrystal
void setCrystal(ICrystal crystal)
Sets the Crystal contained in this ChemModel.- Parameters:
crystal
- the Crystal to store in this model- See Also:
getCrystal()
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getReactionSet
IReactionSet getReactionSet()
Gets the ReactionSet contained in this ChemModel.- Returns:
- The ReactionSet in this model
- See Also:
setReactionSet(org.openscience.cdk.interfaces.IReactionSet)
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setReactionSet
void setReactionSet(IReactionSet sor)
Sets the ReactionSet contained in this ChemModel.- Parameters:
sor
- the ReactionSet to store in this model- See Also:
getReactionSet()
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isEmpty
boolean isEmpty()
Returns true if this ChemModel is empty.- Returns:
- a boolean indicating if this model has no content
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