CDPL.Chem.Reactor Class Reference

Reactor. More...

Inheritance diagram for CDPL.Chem.Reactor:

Public Member Functions
None	__init__ ()
	Constructs and initializes a Reactor instance.
None	__init__ (Reaction rxn_pattern)
	Constructs and initializes a Reactor instance for the specified reaction pattern. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setReactionPattern (Reaction rxn_pattern)
	Allows to specify a new reaction pattern for the transformation of reactants to products. More...
bool	findReactionSites (Reaction rxn_target)
	Perceives all possible reaction-sites on the reactants of the given reaction target where the specified reaction pattern can be applied. More...
int	getNumReactionSites ()
	Returns the number of recorded reactions-sites in the last call to findReactionSites(). More...
AtomBondMapping	getReactionSite (int idx)
	Returns a reference to the stored reaction-site data object at index idx. More...
None	performReaction (AtomBondMapping rxn_site)
	Performs a transformation of the target reactants to corresponding products at the specified reaction-site. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Reactor.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.Reactor.__init__

(

Reaction

rxn_pattern

)

Constructs and initializes a Reactor instance for the specified reaction pattern.

Parameters

rxn_pattern

The reaction pattern describing the transformation of reactants to products.

Member Function Documentation

getObjectID()

int CDPL.Chem.Reactor.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python Reactor instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two Reactor instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

setReactionPattern()

None CDPL.Chem.Reactor.setReactionPattern

(

Reaction

rxn_pattern

)

Allows to specify a new reaction pattern for the transformation of reactants to products.

Parameters

rxn_pattern

The reaction pattern describing the transformation of reactants to products.

findReactionSites()

bool CDPL.Chem.Reactor.findReactionSites

(

Reaction

rxn_target

)

Perceives all possible reaction-sites on the reactants of the given reaction target where the specified reaction pattern can be applied.

The specified Chem.Reaction instance rxn_target serves both as a provider for the starting materials (reactant components) in a later reaction transformation (see performReaction()) as well as a container for the generated reaction products.

Parameters

rxn_target

The reaction target providing the reactants to be transformed.

Returns

True if matching reaction-sites were found, and False otherwise.

Note

Any reaction-site mappings that were recorded in a previous call to findReactionSites() will be discarded.

See also

performReaction()

getNumReactionSites()

int CDPL.Chem.Reactor.getNumReactionSites

(

)

Returns the number of recorded reactions-sites in the last call to findReactionSites().

Returns

The number of recorded reactions-sites in the last call to findReactionSites().

getReactionSite()

AtomBondMapping CDPL.Chem.Reactor.getReactionSite

(

int

idx

)

Returns a reference to the stored reaction-site data object at index idx.

Parameters

idx	The zero-based index of the reaction-site data object to return.

Returns

A reference to the reaction-site data object at index idx.

Exceptions

Base.IndexError

if no reactions-site data objects are available or idx is not in the range [0, getNumReactionSites() - 1].

performReaction()

None CDPL.Chem.Reactor.performReaction

(

AtomBondMapping

rxn_site

)

Performs a transformation of the target reactants to corresponding products at the specified reaction-site.

The reactant components of the Chem.Reaction object specified in a prior call to findReactionSites() serve as starting materials for the reaction transformation into corresponding product molecules (according to the set reaction pattern). The input molecules are left unchanged by the transformation. New molecules will be generated that are directly stored as the product components of the given target reaction object. Note that the product molecules generated in a previous call will not be discarded and are still accessible after new products have been generated.

Parameters

rxn_site

Specifies the reaction-site where the transformation shall take place.

See also

setReactionPattern(), findReactionSites()