Abstract base class for all tautomerization rule implementations used by the Chem.TautomerGenerator. More...

Inheritance diagram for CDPL.Chem.TautomerizationRule:

Public Member Functions
None	__init__ ()
	Initializes the `TautomerizationRule` instance.

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

int	getID ()
	Returns the rule's identifier (see Chem.TautomerizationType). More...

bool	setup (MolecularGraph parent_molgraph)
	Sets the parent molecular graph for which the rule is to enumerate tautomers. More...

bool	generate (Molecule tautomer)
	Generates the next tautomer. More...

TautomerizationRule	clone ()
	Returns a deep copy of this rule instance. More...

Properties
	objectID = property(getObjectID)

Detailed Description

Abstract base class for all tautomerization rule implementations used by the Chem.TautomerGenerator.

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.TautomerizationRule.getObjectID ( )

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

Different Python TautomerizationRule 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 TautomerizationRule 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.

◆ getID()

int CDPL.Chem.TautomerizationRule.getID ( )

Returns the rule's identifier (see Chem.TautomerizationType).

Returns: The rule identifier.

◆ setup()

bool CDPL.Chem.TautomerizationRule.setup ( MolecularGraph parent_molgraph )

Sets the parent molecular graph for which the rule is to enumerate tautomers.

Parameters

parent_molgraph The molecular graph to be tautomerized.

Returns: True if the rule applies to parent_molgraph and the iteration has been initialized, and False otherwise.

◆ generate()

bool CDPL.Chem.TautomerizationRule.generate ( Molecule tautomer )

Generates the next tautomer.

Parameters

tautomer The tautomer output molecule object.

Returns: True if a tautomer was generated, False if no more tautomers are available.

◆ clone()

TautomerizationRule CDPL.Chem.TautomerizationRule.clone ( )

Returns a deep copy of this rule instance.

Returns: A shared reference to the cloned rule.

Public Member Functions