CDPL::ConfGen::FragmentAssemblerSettings Class Reference

Bundle of configuration parameters for fragment conformer assembly via class ConfGen::FragmentAssembler. More...

#include <FragmentAssemblerSettings.hpp>

Public Member Functions
	FragmentAssemblerSettings ()
	Constructs the FragmentAssemblerSettings instance with default configuration parameter values. More...
void	enumerateRings (bool enumerate)
	Specifies whether ring conformations shall be enumerated during fragment assembly. More...
bool	enumerateRings () const
	Tells whether ring conformations are enumerated during fragment assembly. More...
void	setNitrogenEnumerationMode (unsigned int mode)
	Sets the enumeration mode for invertible nitrogen centers. More...
unsigned int	getNitrogenEnumerationMode () const
	Returns the currently configured invertible nitrogen enumeration mode. More...
void	generateCoordinatesFromScratch (bool generate)
	Specifies whether 3D coordinates shall be generated from scratch (ignoring any 3D input). More...
bool	generateCoordinatesFromScratch () const
	Tells whether 3D coordinates are generated from scratch. More...
FragmentConformerGeneratorSettings &	getFragmentBuildSettings ()
	Returns a reference to the nested fragment conformer build settings. More...
const FragmentConformerGeneratorSettings &	getFragmentBuildSettings () const
	Returns a const reference to the nested fragment conformer build settings. More...

Static Public Attributes
static const FragmentAssemblerSettings	DEFAULT
	A static instance providing configuration parameter default values. More...

Detailed Description

Bundle of configuration parameters for fragment conformer assembly via class ConfGen::FragmentAssembler.

Constructor & Destructor Documentation

FragmentAssemblerSettings()

CDPL::ConfGen::FragmentAssemblerSettings::FragmentAssemblerSettings

(

)

Constructs the FragmentAssemblerSettings instance with default configuration parameter values.

Member Function Documentation

enumerateRings() [1/2]

void CDPL::ConfGen::FragmentAssemblerSettings::enumerateRings

(

bool

enumerate

)

Specifies whether ring conformations shall be enumerated during fragment assembly.

Parameters

enumerate

If true, multiple ring conformations are emitted.

enumerateRings() [2/2]

bool CDPL::ConfGen::FragmentAssemblerSettings::enumerateRings

(

)

const

Tells whether ring conformations are enumerated during fragment assembly.

Returns

true if ring conformations are enumerated, and false otherwise.

setNitrogenEnumerationMode()

void CDPL::ConfGen::FragmentAssemblerSettings::setNitrogenEnumerationMode

(

unsigned int

mode

)

Sets the enumeration mode for invertible nitrogen centers.

Parameters

mode	One of the ConfGen::NitrogenEnumerationMode values.

getNitrogenEnumerationMode()

unsigned int CDPL::ConfGen::FragmentAssemblerSettings::getNitrogenEnumerationMode

(

)

const

Returns the currently configured invertible nitrogen enumeration mode.

Returns

One of the ConfGen::NitrogenEnumerationMode values.

generateCoordinatesFromScratch() [1/2]

void CDPL::ConfGen::FragmentAssemblerSettings::generateCoordinatesFromScratch

(

bool

generate

)

Specifies whether 3D coordinates shall be generated from scratch (ignoring any 3D input).

Parameters

generate

If true, 3D coordinates are always regenerated.

generateCoordinatesFromScratch() [2/2]

bool CDPL::ConfGen::FragmentAssemblerSettings::generateCoordinatesFromScratch

(

)

const

Tells whether 3D coordinates are generated from scratch.

Returns

true if 3D coordinates are always regenerated, and false otherwise.

getFragmentBuildSettings() [1/2]

FragmentConformerGeneratorSettings& CDPL::ConfGen::FragmentAssemblerSettings::getFragmentBuildSettings

(

)

Returns a reference to the nested fragment conformer build settings.

Returns

A reference to the build settings.

getFragmentBuildSettings() [2/2]

const FragmentConformerGeneratorSettings& CDPL::ConfGen::FragmentAssemblerSettings::getFragmentBuildSettings

(

)

const

Returns a const reference to the nested fragment conformer build settings.

Returns

A const reference to the build settings.

Member Data Documentation

DEFAULT

const FragmentAssemblerSettings CDPL::ConfGen::FragmentAssemblerSettings::DEFAULT

static

A static instance providing configuration parameter default values.

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

• FragmentAssemblerSettings.hpp