Abstract base class for tautomerization rule implementations employed by the Chem.TautomerGenerator class. 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 identifier. More...

bool	setup (MolecularGraph parent_molgraph)
	Performs rule-specific setup work for the given molecular graph that shall be tautomerized. More...

bool	generate (Molecule tautomer)
	Generates the next tautomer of the parent molecular graph and stores it in molecule. More...

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

Properties
	objectID = property(getObjectID)

Detailed Description

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

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 identifier.

Returns: The rule identifier (see namespace Chem.TautomerizationType for IDs of built-in rules).

◆ setup()

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

Performs rule-specific setup work for the given molecular graph that shall be tautomerized.

Parameters

parent_molgraph The molecular graph to tautomerize.

Returns: True if the rule can be applied to parent_molgraph and has been initialized, and False otherwise.

◆ generate()

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

Generates the next tautomer of the parent molecular graph and stores it in molecule.

Parameters

tautomer The tautomer output molecule.

Returns: True if a tautomer was generated, False if no more tautomers could be generated.

See also: setup()

◆ 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