CDPL::Chem::StereoisomerGenerator Class Reference

StereoisomerGenerator. More...

#include <StereoisomerGenerator.hpp>

Public Types
typedef std::shared_ptr< StereoisomerGenerator >	SharedPointer
typedef Util::Array< StereoDescriptor >	StereoDescriptorArray

Public Member Functions
void	setAtomPredicate (const AtomPredicate &pred)
const AtomPredicate &	getAtomPredicate () const
void	setBondPredicate (const BondPredicate &pred)
const BondPredicate &	getBondPredicate () const
void	enumerateAtomConfig (bool enumerate)
bool	atomConfigEnumerated () const
void	enumerateBondConfig (bool enumerate)
bool	bondConfigEnumerated () const
void	includeSpecifiedCenters (bool include)
bool	specifiedCentersIncluded () const
void	includeSymmetricCenters (bool include)
bool	symmetricCentersIncluded () const
void	includeBridgeheadAtoms (bool include)
bool	bridgeheadAtomsIncluded () const
void	includeInvertibleNitrogens (bool include)
bool	invertibleNitrogensIncluded () const
void	includeRingBonds (bool include)
bool	ringBondsIncluded () const
void	setMinRingSize (std::size_t min_size)
std::size_t	getMinRingSize () const
void	setup (const MolecularGraph &molgraph)
bool	generate ()
const StereoDescriptorArray &	getAtomDescriptors ()
const StereoDescriptorArray &	getBondDescriptors ()

Detailed Description

StereoisomerGenerator.

Since

1.1

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<StereoisomerGenerator> CDPL::Chem::StereoisomerGenerator::SharedPointer

StereoDescriptorArray

typedef Util::Array<StereoDescriptor> CDPL::Chem::StereoisomerGenerator::StereoDescriptorArray

Member Function Documentation

setAtomPredicate()

void CDPL::Chem::StereoisomerGenerator::setAtomPredicate

(

const AtomPredicate &

pred

)

getAtomPredicate()

const AtomPredicate& CDPL::Chem::StereoisomerGenerator::getAtomPredicate

(

)

const

setBondPredicate()

void CDPL::Chem::StereoisomerGenerator::setBondPredicate

(

const BondPredicate &

pred

)

getBondPredicate()

const BondPredicate& CDPL::Chem::StereoisomerGenerator::getBondPredicate

(

)

const

enumerateAtomConfig()

void CDPL::Chem::StereoisomerGenerator::enumerateAtomConfig

(

bool

enumerate

)

atomConfigEnumerated()

bool CDPL::Chem::StereoisomerGenerator::atomConfigEnumerated

(

)

const

enumerateBondConfig()

void CDPL::Chem::StereoisomerGenerator::enumerateBondConfig

(

bool

enumerate

)

bondConfigEnumerated()

bool CDPL::Chem::StereoisomerGenerator::bondConfigEnumerated

(

)

const

includeSpecifiedCenters()

void CDPL::Chem::StereoisomerGenerator::includeSpecifiedCenters

(

bool

include

)

specifiedCentersIncluded()

bool CDPL::Chem::StereoisomerGenerator::specifiedCentersIncluded

(

)

const

includeSymmetricCenters()

void CDPL::Chem::StereoisomerGenerator::includeSymmetricCenters

(

bool

include

)

symmetricCentersIncluded()

bool CDPL::Chem::StereoisomerGenerator::symmetricCentersIncluded

(

)

const

includeBridgeheadAtoms()

void CDPL::Chem::StereoisomerGenerator::includeBridgeheadAtoms

(

bool

include

)

bridgeheadAtomsIncluded()

bool CDPL::Chem::StereoisomerGenerator::bridgeheadAtomsIncluded

(

)

const

includeInvertibleNitrogens()

void CDPL::Chem::StereoisomerGenerator::includeInvertibleNitrogens

(

bool

include

)

invertibleNitrogensIncluded()

bool CDPL::Chem::StereoisomerGenerator::invertibleNitrogensIncluded

(

)

const

includeRingBonds()

void CDPL::Chem::StereoisomerGenerator::includeRingBonds

(

bool

include

)

ringBondsIncluded()

bool CDPL::Chem::StereoisomerGenerator::ringBondsIncluded

(

)

const

setMinRingSize()

void CDPL::Chem::StereoisomerGenerator::setMinRingSize

(

std::size_t

min_size

)

getMinRingSize()

std::size_t CDPL::Chem::StereoisomerGenerator::getMinRingSize

(

)

const

setup()

void CDPL::Chem::StereoisomerGenerator::setup

(

const MolecularGraph &

molgraph

)

generate()

bool CDPL::Chem::StereoisomerGenerator::generate

(

)

getAtomDescriptors()

const StereoDescriptorArray& CDPL::Chem::StereoisomerGenerator::getAtomDescriptors

(

)

getBondDescriptors()

const StereoDescriptorArray& CDPL::Chem::StereoisomerGenerator::getBondDescriptors

(

)

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The documentation for this class was generated from the following file:

• StereoisomerGenerator.hpp