CDPL.Chem.TautomerGenerator Class Reference

TautomerGenerator. More...

Inheritance diagram for CDPL.Chem.TautomerGenerator:

Classes
class	Mode

Public Member Functions
None	__init__ ()
	Constructs the TautomerGenerator instance.
None	__init__ (TautomerGenerator gen)
	Initializes a copy of the TautomerGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addTautomerizationRule (TautomerizationRule rule)
None	removeTautomerizationRule (int idx)
TautomerizationRule	getTautomerizationRule (int idx)
int	getNumTautomerizationRules ()
None	setCallbackFunction (BoolMolecularGraphFunctor func)
BoolMolecularGraphFunctor	getCallbackFunction ()
None	setMode (Mode mode)
Mode	getMode ()
None	regardStereochemistry (bool regard)
bool	stereochemistryRegarded ()
None	regardIsotopes (bool regard)
bool	isotopesRegarded ()
None	removeResonanceDuplicates (bool remove)
bool	resonanceDuplicatesRemoved ()
None	setCustomSetupFunction (VoidMolecularGraphFunctor func)
None	generate (MolecularGraph molgraph)
	Generates all unique tautomers of the molecular graph molgraph. More...
TautomerGenerator	assign (TautomerGenerator gen)
	Replaces the current state of self with a copy of the state of the TautomerGenerator instance gen. More...

Properties
	objectID = property(getObjectID)
	callbackFunction = property(getCallbackFunction, setCallbackFunction)
	mode = property(getMode, setMode)
	regStereo = property(stereochemistryRegarded, regardStereochemistry)
	regIsotopes = property(isotopesRegarded, regardIsotopes)
	remResonanceDuplicates = property(getRemResonanceDuplicates, setRemResonanceDuplicates)
	FIXME!
	numTautomerizationRules = property(getNumTautomerizationRules)

Detailed Description

TautomerGenerator.

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.TautomerGenerator.__init__

(

TautomerGenerator

gen

)

Initializes a copy of the TautomerGenerator instance gen.

Parameters

gen	The TautomerGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.TautomerGenerator.getObjectID

(

)

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

Different Python TautomerGenerator 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 TautomerGenerator 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.

addTautomerizationRule()

None CDPL.Chem.TautomerGenerator.addTautomerizationRule

(

TautomerizationRule

rule

)

Parameters

rule

removeTautomerizationRule()

None CDPL.Chem.TautomerGenerator.removeTautomerizationRule

(

int

idx

)

Parameters

idx

getTautomerizationRule()

TautomerizationRule CDPL.Chem.TautomerGenerator.getTautomerizationRule

(

int

idx

)

Parameters

idx

Returns

getNumTautomerizationRules()

int CDPL.Chem.TautomerGenerator.getNumTautomerizationRules

(

)

Returns

setCallbackFunction()

None CDPL.Chem.TautomerGenerator.setCallbackFunction

(

BoolMolecularGraphFunctor

func

)

Parameters

func

getCallbackFunction()

BoolMolecularGraphFunctor CDPL.Chem.TautomerGenerator.getCallbackFunction

(

)

Returns

setMode()

None CDPL.Chem.TautomerGenerator.setMode

(

Mode

mode

)

Parameters

mode

getMode()

Mode CDPL.Chem.TautomerGenerator.getMode

(

)

Returns

regardStereochemistry()

None CDPL.Chem.TautomerGenerator.regardStereochemistry

(

bool

regard

)

Parameters

regard

stereochemistryRegarded()

bool CDPL.Chem.TautomerGenerator.stereochemistryRegarded

(

)

Returns

regardIsotopes()

None CDPL.Chem.TautomerGenerator.regardIsotopes

(

bool

regard

)

Parameters

regard

isotopesRegarded()

bool CDPL.Chem.TautomerGenerator.isotopesRegarded

(

)

Returns

removeResonanceDuplicates()

None CDPL.Chem.TautomerGenerator.removeResonanceDuplicates

(

bool

remove

)

Parameters

remove

resonanceDuplicatesRemoved()

bool CDPL.Chem.TautomerGenerator.resonanceDuplicatesRemoved

(

)

Returns

setCustomSetupFunction()

None CDPL.Chem.TautomerGenerator.setCustomSetupFunction

(

VoidMolecularGraphFunctor

func

)

Parameters

func

generate()

None CDPL.Chem.TautomerGenerator.generate

(

MolecularGraph

molgraph

)

Generates all unique tautomers of the molecular graph molgraph.

Parameters

molgraph

The molecular graph for which to generate the tautomers.

assign()

TautomerGenerator CDPL.Chem.TautomerGenerator.assign

(

TautomerGenerator

gen

)

Replaces the current state of self with a copy of the state of the TautomerGenerator instance gen.

Parameters

gen	The TautomerGenerator instance to copy.

Returns

self