Default implementation of the Chem.Reaction interface. More...

Inheritance diagram for CDPL.Chem.BasicReaction:

Public Member Functions
None	__init__ ()
	Constructs an empty `BasicReaction` instance.

None	__init__ (BasicReaction mol)
	Initializes a copy of the `BasicReaction` instance mol. More...

None	__init__ (Reaction mol)
	Initializes the `BasicReaction` instance. More...

BasicMolecule	addComponent (int role)
	Creates a new reaction component with the specified role. More...

BasicMolecule	addComponent (int role, Molecule mol)
	Creates a new reaction component with the supplied role, optionally copying the contents of mol. More...

None	copy (BasicReaction rxn)
	Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...

None	copy (Reaction rxn)
	Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...

BasicReaction	assign (BasicReaction rxn)
	Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...

BasicReaction	assign (Reaction rxn)
	Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...

Public Member Functions inherited from CDPL.Chem.Reaction
None	clear ()
	Removes all components and clears all properties of the reaction.

bool	containsComponent (Molecule mol)
	Tells whether the specified molecule is a component of this reaction. More...

int	getComponentRole (Molecule mol)
	Returns the reaction role of the specified component. More...

int	getComponentIndex (Molecule mol)
	Returns the index of the specified reaction component. More...

int	getNumComponents (int role)
	Returns the number of reaction components with the specified role. More...

int	getNumComponents ()
	Returns the total number of reaction components. More...

Molecule	getComponent (int idx, int role)
	Returns a reference to the reaction component at index idx in the list of components with the specified role. More...

Molecule	getComponent (int idx)
	Returns a reference to the reaction component at index idx. More...

None	removeComponents (int role)
	Removes all components with the specified role. More...

None	removeComponent (int idx, int role)
	Removes the reaction component at index idx in the list of components with the specified role. More...

None	removeComponent (int idx)
	Removes the reaction component at the specified index. More...

None	swapComponentRoles (int role1, int role2)
	Swaps the reaction roles of the component sets specified by role1 and role2. More...

Reaction	clone ()
	Creates a deep copy of the current reaction state. More...

ComponentSequence	getReactants ()

ComponentSequence	getAgents ()

ComponentSequence	getProducts ()

None	invokeCopyPostprocessingFunctions (Reaction src_rxn)
	Invokes all registered copy postprocessing functions with `self` as the target and src_rxn as the source reaction. More...

tuple	__getstate__ ()

Base.Any	__getitem__ (Base.LookupKey key)

Molecule	__getitem__ (int idx)

bool	__contains__ (Base.LookupKey key)
	Returns the result of the membership test operation `key in self`. More...

bool	__contains__ (Molecule mol)
	Returns the result of the membership test operation `mol in self`. More...

None	__setitem__ (Base.LookupKey key, Base.Any value)

bool	__delitem__ (Base.LookupKey key)

None	__delitem__ (int idx)

int	__len__ ()

Public Member Functions inherited from CDPL.Base.PropertyContainer
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

int	getNumProperties ()
	Returns the number of property entries. More...

Any	getPropertyOrDefault (LookupKey key, Any def_value)

list	getPropertyKeys ()

list	getPropertyValues ()

list	getProperties ()
	Returns a reference to itself. More...

None	setProperty (LookupKey key, Any value)

bool	removeProperty (LookupKey key)
	Clears the value of the property specified by key. More...

Any	getProperty (LookupKey key, bool throw_=False)
	Returns the value of the property specified by key. More...

bool	isPropertySet (LookupKey key)
	Tells whether or not a value has been assigned to the property specified by key. More...

None	clearProperties ()
	Clears all property values.

None	addProperties (PropertyContainer cntnr)
	Adds the property value entries in the `PropertyContainer` instance cntnr. More...

None	copyProperties (PropertyContainer cntnr)
	Replaces the current set of properties by a copy of the entries in cntnr. More...

None	swap (PropertyContainer cntnr)
	Exchanges the properties of this container with the properties of the container cntnr. More...

Any	__getitem__ (LookupKey key)
	Returns the value of the property specified by key. More...

bool	__contains__ (LookupKey key)
	Returns the result of the membership test operation `key in self`. More...

None	__setitem__ (LookupKey key, Any value)

bool	__delitem__ (LookupKey key)

Additional Inherited Members
Static Public Member Functions inherited from CDPL.Chem.Reaction
None	registerCopyPostprocessingFunction (VoidMoleculeMolecularGraphFunctor func)
	Registers a global postprocessing function invoked after every reaction copy operation. More...

Properties inherited from CDPL.Chem.Reaction
	reactants = property(getReactants)

	agents = property(getAgents)

	products = property(getProducts)

	numComponents = property(getNumComponents)

Properties inherited from CDPL.Base.PropertyContainer
	objectID = property(getObjectID)

	propertyKeys = property(getPropertyKeys)

	propertyValues = property(getPropertyValues)

	properties = property(getProperties)

	numProperties = property(getNumProperties)

Detailed Description

Default implementation of the Chem.Reaction interface.

BasicReaction implements the full Chem.Reaction interface and is the standard concrete type used for the creation, manipulation and processing of chemical reaction information throughout the CDPL.

Constructor & Destructor Documentation

◆ init() [1/2]

None CDPL.Chem.BasicReaction.__init__ ( BasicReaction mol )

Initializes a copy of the BasicReaction instance mol.

Parameters

mol	The `BasicReaction` instance to copy.

◆ init() [2/2]

None CDPL.Chem.BasicReaction.__init__ ( Reaction mol )

Initializes the BasicReaction instance.

Parameters

mol

Member Function Documentation

◆ addComponent() [1/2]

BasicMolecule CDPL.Chem.BasicReaction.addComponent ( int role )

Creates a new reaction component with the specified role.

Parameters

role	The reaction role of the new component (see namespace Chem.ReactionRole).

Returns: A reference to the newly created component molecule.

Exceptions

Base.ValueError if the value of role is not Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT.

Reimplemented from CDPL.Chem.Reaction.

◆ addComponent() [2/2]

BasicMolecule CDPL.Chem.BasicReaction.addComponent	(	int	role,
		Molecule	mol
	)

Creates a new reaction component with the supplied role, optionally copying the contents of mol.

Parameters

role	The Chem.ReactionRole flag indicating where the new component is inserted (REACTANT, AGENT, or PRODUCT).
mol	The molecule whose contents are copied into the new component, or `None` to create an empty component.

Returns: A reference to the newly added component.

◆ copy() [1/2]

None CDPL.Chem.BasicReaction.copy ( BasicReaction rxn )

Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.

Parameters

rxn	The reaction to copy.

◆ copy() [2/2]

None CDPL.Chem.BasicReaction.copy ( Reaction rxn )

Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.

Parameters

rxn	The reaction to copy.

Reimplemented from CDPL.Chem.Reaction.

◆ assign() [1/2]

BasicReaction CDPL.Chem.BasicReaction.assign ( BasicReaction rxn )

Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.

Internally calls copy() to perform the actual work.

Parameters

rxn	The reaction to copy.

Returns: self

◆ assign() [2/2]

BasicReaction CDPL.Chem.BasicReaction.assign ( Reaction rxn )

Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.

Internally calls copy() to perform the actual work.

Parameters

rxn	The reaction to copy.

Returns: self

Reimplemented from CDPL.Chem.Reaction.

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ __init__() [1/2]

◆ __init__() [2/2]

Member Function Documentation

◆ addComponent() [1/2]

◆ addComponent() [2/2]

◆ copy() [1/2]

◆ copy() [2/2]

◆ assign() [1/2]

◆ assign() [2/2]

◆ init() [1/2]

◆ init() [2/2]