OBStereoFacade Class Reference
[Stereochemistry]
Facade to simplify retrieval of OBStereoBase derived objects. More...
#include <openbabel/stereo/stereo.h>
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) |
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
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)
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
idhas tetrahedral stereochemistry.
Referenced by 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
idhas 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
idhas 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 | ) |
The documentation for this class was generated from the following file:
