CDPL.Chem.StereoisomerGenerator Class Reference

StereoisomerGenerator. More...

Inheritance diagram for CDPL.Chem.StereoisomerGenerator:

Classes
class	StereoDescriptorArray

Public Member Functions
None	__init__ ()
	Initializes the StereoisomerGenerator instance.
None	__init__ (StereoisomerGenerator gen)
	Initializes a copy of the StereoisomerGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
StereoisomerGenerator	assign (StereoisomerGenerator gen)
	Replaces the current state of self with a copy of the state of the StereoisomerGenerator instance gen. More...
None	setAtomPredicate (AtomPredicate pred)
AtomPredicate	getAtomPredicate ()
None	setBondPredicate (BondPredicate pred)
BondPredicate	getBondPredicate ()
None	enumerateAtomConfig (bool enumerate)
bool	atomConfigEnumerated ()
None	enumerateBondConfig (bool enumerate)
bool	bondConfigEnumerated ()
None	includeSpecifiedCenters (bool include)
bool	specifiedCentersIncluded ()
None	includeSymmetricCenters (bool include)
bool	symmetricCentersIncluded ()
None	includeBridgeheadAtoms (bool include)
bool	bridgeheadAtomsIncluded ()
None	includeInvertibleNitrogens (bool include)
bool	invertibleNitrogensIncluded ()
None	includeRingBonds (bool include)
bool	ringBondsIncluded ()
None	setMinRingSize (int min_size)
int	getMinRingSize ()
None	setup (MolecularGraph molgraph)
bool	generate ()
StereoDescriptorArray	getAtomDescriptors ()
StereoDescriptorArray	getBondDescriptors ()

Properties
	objectID = property(getObjectID)
	atomPredicate = property(getAtomPredicate, setAtomPredicate)
	bondPredicate = property(getBondPredicate, setBondPredicate)
	enumAtomConfig = property(getEnumAtomConfig, setEnumAtomConfig)
	FIXME!
	enumBondConfig = property(getEnumBondConfig, setEnumBondConfig)
	FIXME!
	incSpecifiedCenters = property(getIncSpecifiedCenters, setIncSpecifiedCenters)
	FIXME!
	incSymmetricCenters = property(getIncSymmetricCenters, setIncSymmetricCenters)
	FIXME!
	incBridgeheadAtoms = property(getIncBridgeheadAtoms, setIncBridgeheadAtoms)
	FIXME!
	incInvNitrogens = property(getIncInvNitrogens, setIncInvNitrogens)
	FIXME!
	incRingBonds = property(getIncRingBonds, setIncRingBonds)
	FIXME!
	minRingSize = property(getMinRingSize, setMinRingSize)
	atomDescriptors = property(getAtomDescriptors)
	bondDescriptors = property(getBondDescriptors)

Detailed Description

StereoisomerGenerator.

Since

1.1

Constructor & Destructor Documentation

__init__()

None CDPL.Chem.StereoisomerGenerator.__init__

(

StereoisomerGenerator

gen

)

Initializes a copy of the StereoisomerGenerator instance gen.

Parameters

gen	The StereoisomerGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Chem.StereoisomerGenerator.getObjectID

(

)

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

Different Python StereoisomerGenerator 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 StereoisomerGenerator 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.

assign()

StereoisomerGenerator CDPL.Chem.StereoisomerGenerator.assign

(

StereoisomerGenerator

gen

)

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

Parameters

gen	The StereoisomerGenerator instance to copy.

Returns

self

setAtomPredicate()

None CDPL.Chem.StereoisomerGenerator.setAtomPredicate

(

AtomPredicate

pred

)

Parameters

pred

getAtomPredicate()

AtomPredicate CDPL.Chem.StereoisomerGenerator.getAtomPredicate

(

)

Returns

setBondPredicate()

None CDPL.Chem.StereoisomerGenerator.setBondPredicate

(

BondPredicate

pred

)

Parameters

pred

getBondPredicate()

BondPredicate CDPL.Chem.StereoisomerGenerator.getBondPredicate

(

)

Returns

enumerateAtomConfig()

None CDPL.Chem.StereoisomerGenerator.enumerateAtomConfig

(

bool

enumerate

)

Parameters

enumerate

atomConfigEnumerated()

bool CDPL.Chem.StereoisomerGenerator.atomConfigEnumerated

(

)

Returns

enumerateBondConfig()

None CDPL.Chem.StereoisomerGenerator.enumerateBondConfig

(

bool

enumerate

)

Parameters

enumerate

bondConfigEnumerated()

bool CDPL.Chem.StereoisomerGenerator.bondConfigEnumerated

(

)

Returns

includeSpecifiedCenters()

None CDPL.Chem.StereoisomerGenerator.includeSpecifiedCenters

(

bool

include

)

Parameters

include

specifiedCentersIncluded()

bool CDPL.Chem.StereoisomerGenerator.specifiedCentersIncluded

(

)

Returns

includeSymmetricCenters()

None CDPL.Chem.StereoisomerGenerator.includeSymmetricCenters

(

bool

include

)

Parameters

include

symmetricCentersIncluded()

bool CDPL.Chem.StereoisomerGenerator.symmetricCentersIncluded

(

)

Returns

includeBridgeheadAtoms()

None CDPL.Chem.StereoisomerGenerator.includeBridgeheadAtoms

(

bool

include

)

Parameters

include

bridgeheadAtomsIncluded()

bool CDPL.Chem.StereoisomerGenerator.bridgeheadAtomsIncluded

(

)

Returns

includeInvertibleNitrogens()

None CDPL.Chem.StereoisomerGenerator.includeInvertibleNitrogens

(

bool

include

)

Parameters

include

invertibleNitrogensIncluded()

bool CDPL.Chem.StereoisomerGenerator.invertibleNitrogensIncluded

(

)

Returns

includeRingBonds()

None CDPL.Chem.StereoisomerGenerator.includeRingBonds

(

bool

include

)

Parameters

include

ringBondsIncluded()

bool CDPL.Chem.StereoisomerGenerator.ringBondsIncluded

(

)

Returns

setMinRingSize()

None CDPL.Chem.StereoisomerGenerator.setMinRingSize

(

int

min_size

)

Parameters

min_size

getMinRingSize()

int CDPL.Chem.StereoisomerGenerator.getMinRingSize

(

)

Returns

setup()

None CDPL.Chem.StereoisomerGenerator.setup

(

MolecularGraph

molgraph

)

Parameters

molgraph

generate()

bool CDPL.Chem.StereoisomerGenerator.generate

(

)

Returns

getAtomDescriptors()

StereoDescriptorArray CDPL.Chem.StereoisomerGenerator.getAtomDescriptors

(

)

Returns

getBondDescriptors()

StereoDescriptorArray CDPL.Chem.StereoisomerGenerator.getBondDescriptors

(

)

Returns