CDPL.ConfGen.FragmentAssemblerSettings Class Reference

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

Inheritance diagram for CDPL.ConfGen.FragmentAssemblerSettings:

Public Member Functions
None	__init__ ()
	Constructs the FragmentAssemblerSettings instance with default configuration parameter values.
None	__init__ (FragmentAssemblerSettings settings)
	Initializes a copy of the FragmentAssemblerSettings instance settings. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
FragmentAssemblerSettings	assign (FragmentAssemblerSettings settings)
	Replaces the current state of self with a copy of the state of the FragmentAssemblerSettings instance settings. More...
None	enumerateRings (bool enumerate)
	Specifies whether ring conformations shall be enumerated during fragment assembly. More...
bool	enumerateRings ()
	Tells whether ring conformations are enumerated during fragment assembly. More...
None	setNitrogenEnumerationMode (int mode)
	Sets the enumeration mode for invertible nitrogen centers. More...
int	getNitrogenEnumerationMode ()
	Returns the currently configured invertible nitrogen enumeration mode. More...
None	generateCoordinatesFromScratch (bool reuse)
bool	generateCoordinatesFromScratch ()
	Tells whether 3D coordinates are generated from scratch. More...
FragmentConformerGeneratorSettings	getFragmentBuildSettings ()
	Returns a reference to the nested fragment conformer build settings. More...

Static Public Attributes
	DEFAULT = _HIDDEN_VALUE_
	A static instance providing configuration parameter default values.

Properties
	objectID = property(getObjectID)
	enumRings = property(enumerateRings, enumerateRings)
	nitrogenEnumMode = property(getNitrogenEnumerationMode, setNitrogenEnumerationMode)
	genCoordsFromScratch = property(generateCoordinatesFromScratch, generateCoordinatesFromScratch)
	fragmentBuildSettings = property(getFragmentBuildSettings)

Detailed Description

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

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.FragmentAssemblerSettings.__init__

(

FragmentAssemblerSettings

settings

)

Initializes a copy of the FragmentAssemblerSettings instance settings.

Parameters

settings

The FragmentAssemblerSettings instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.FragmentAssemblerSettings.getObjectID

(

)

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

Different Python FragmentAssemblerSettings 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 FragmentAssemblerSettings 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()

FragmentAssemblerSettings CDPL.ConfGen.FragmentAssemblerSettings.assign

(

FragmentAssemblerSettings

settings

)

Replaces the current state of self with a copy of the state of the FragmentAssemblerSettings instance settings.

Parameters

settings

The FragmentAssemblerSettings instance to copy.

Returns

self

enumerateRings() [1/2]

None 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

(

)

Tells whether ring conformations are enumerated during fragment assembly.

Returns

True if ring conformations are enumerated, and False otherwise.

setNitrogenEnumerationMode()

None CDPL.ConfGen.FragmentAssemblerSettings.setNitrogenEnumerationMode

(

int

mode

)

Sets the enumeration mode for invertible nitrogen centers.

Parameters

mode	One of the ConfGen.NitrogenEnumerationMode values.

getNitrogenEnumerationMode()

int CDPL.ConfGen.FragmentAssemblerSettings.getNitrogenEnumerationMode

(

)

Returns the currently configured invertible nitrogen enumeration mode.

Returns

One of the ConfGen.NitrogenEnumerationMode values.

generateCoordinatesFromScratch() [1/2]

None CDPL.ConfGen.FragmentAssemblerSettings.generateCoordinatesFromScratch

(

bool

reuse

)

Parameters

reuse

generateCoordinatesFromScratch() [2/2]

bool CDPL.ConfGen.FragmentAssemblerSettings.generateCoordinatesFromScratch

(

)

Tells whether 3D coordinates are generated from scratch.

Returns

True if 3D coordinates are always regenerated, and False otherwise.

getFragmentBuildSettings()

FragmentConformerGeneratorSettings CDPL.ConfGen.FragmentAssemblerSettings.getFragmentBuildSettings

(

)

Returns a reference to the nested fragment conformer build settings.

Returns

A reference to the build settings.