OBStereoFacade Class Reference [Stereochemistry]

Facade to simplify retrieval of OBStereoBase derived objects. More...

#include <openbabel/stereo/stereo.h>

List of all members.

Public Member Functions
	OBStereoFacade (OBMol *mol, bool perceive=true)
template<int StereoType>
bool	HasStereo (unsigned long id)
template<typename T >
T *	GetStereo (unsigned long id)
Tetrahedral stereochemistry
unsigned int	NumTetrahedralStereo ()
bool	HasTetrahedralStereo (unsigned long atomId)
OBTetrahedralStereo *	GetTetrahedralStereo (unsigned long atomId)
Cis/Trans stereochemistry
unsigned int	NumCisTransStereo ()
bool	HasCisTransStereo (unsigned long bondId)
OBCisTransStereo *	GetCisTransStereo (unsigned long bondId)
SquarePlanar stereochemistry
unsigned int	NumSquarePlanarStereo ()
bool	HasSquarePlanarStereo (unsigned long atomId)
OBSquarePlanarStereo *	GetSquarePlanarStereo (unsigned long atomId)

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Detailed Description

Facade to simplify retrieval of OBStereoBase derived objects.

The OBStereoFacade helps with retrieving OBStereoBase derived objects (i.e. OBTetrahedralStereo, OBCisTransStereo, ...) from an OBMol. This is done by iterating over all OBGenericData objects with data type OBGenericDataType::StereoData and checking the OBStereo::Type using OBStereoBase::GetType.

See also:

OBStereo OBStereoBase

Since:

version 2.3

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Constructor & Destructor Documentation

OBStereoFacade	(	OBMol *	mol,
		bool	perceive = true
	)		[inline]

Constructor with mol and perceive parameter.

Parameters:

mol	The molecule.
perceive	If true, PerceiveStereo will be called if the OBMol::HasChiralityPerceived() flag is not set. (default is true)

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Member Function Documentation

unsigned int NumTetrahedralStereo

(

)

Get the number of tetrahedral stereocenters.

bool HasTetrahedralStereo

(

unsigned long

atomId )

Check if atom with id is a tetrahedral center.

Returns:

True if the atom with id has tetrahedral stereochemistry.

Referenced by OBMol::AddHydrogens(), OpenBabel::CanonicalLabels(), and OBAtom::IsChiral().

OBTetrahedralStereo* GetTetrahedralStereo

(

unsigned long

atomId )

Get the OBTetrahedralStereo object with atomId as center. This function returns 0 if there is no OBTetrahedralStereo object found with the specified center.

Referenced by OpenBabel::CanonicalLabels(), and OBSmartsMatcher::match().

unsigned int NumCisTransStereo

(

)

Get the number of cis/trans stereocenters.

bool HasCisTransStereo

(

unsigned long

bondId )

Check if bond with id is a stereogenic cis/trans double bond.

Returns:

True if the bond with id has cis/trans stereochemistry.

Referenced by OpenBabel::CanonicalLabels().

OBCisTransStereo* GetCisTransStereo

(

unsigned long

bondId )

Get the OBTetrahedralStereo object with bondId as double bond. This function returns 0 if there is no OBCisTransStereo object found with the specified bond.

Referenced by OpenBabel::CanonicalLabels().

unsigned int NumSquarePlanarStereo

(

)

Get the number of square-planar stereocenters.

bool HasSquarePlanarStereo

(

unsigned long

atomId )

Check if atom with id is a stereogenic square-planar atom.

Returns:

True if the atom with id has square-planar stereochemistry.

OBSquarePlanarStereo* GetSquarePlanarStereo

(

unsigned long

atomId )

Get the OBSquarePlanarStereo object with atomId as center. This function returns 0 if there is no OBSquarePlanarStereo object found with the specified center.

bool HasStereo

(

unsigned long

id )

T* GetStereo

(

unsigned long

id )

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

• stereo.h