stereo.h File Reference

Process molecular stereochemistry information. More...

#include <openbabel/base.h>
#include <openbabel/isomorphism.h>
#include <vector>
#include <map>
#include <set>
#include <climits>

Go to the source code of this file.

Classes
class	OBStereo
	Placeholder for enums & Ref/Refs related functions. More...
struct	OBStereoUnit
	Struct representing a single stereogenic unit. More...
class	OBStereoBase
	Base class for all stereochemistry classes. More...
class	OBStereoFacade
	Facade to simplify retrieval of OBStereoBase derived objects. More...
Namespaces
namespace	OpenBabel
Typedefs
typedef std::vector< OBStereoUnit >	OBStereoUnitSet
typedef std::vector < OBStereoUnitSet >	OBStereoUnitSetOfSets
Functions
High level functions
void	PerceiveStereo (OBMol *mol, bool force=false)
void	StereoFrom2D (OBMol *mol, std::map< OBBond *, enum OBStereo::BondDirection > *updown=NULL, bool force=false)
void	StereoFrom3D (OBMol *mol, bool force=false)
void	StereoFrom0D (OBMol *mol)
Low level functions
std::vector < OBTetrahedralStereo * >	TetrahedralFrom3D (OBMol *mol, const OBStereoUnitSet &stereoUnits, bool addToMol=true)
std::vector < OBTetrahedralStereo * >	TetrahedralFrom2D (OBMol *mol, const OBStereoUnitSet &stereoUnits, bool addToMol=true)
std::vector < OBTetrahedralStereo * >	TetrahedralFrom0D (OBMol *mol, const OBStereoUnitSet &stereoUnits, bool addToMol=true)
std::vector< OBCisTransStereo * >	CisTransFrom3D (OBMol *mol, const OBStereoUnitSet &stereoUnits, bool addToMol=true)
std::vector< OBCisTransStereo * >	CisTransFrom2D (OBMol *mol, const OBStereoUnitSet &stereoUnits, const std::map< OBBond *, enum OBStereo::BondDirection > *updown=NULL, bool addToMol=true)
bool	TetStereoToWedgeHash (OBMol &mol, std::map< OBBond *, enum OBStereo::BondDirection > &updown, std::map< OBBond *, OBStereo::Ref > &from)
std::set< OBBond * >	GetUnspecifiedCisTrans (OBMol &mol)
void	StereoRefToImplicit (OBMol &mol, OBStereo::Ref atomId)
std::vector< OBCisTransStereo * >	CisTransFrom0D (OBMol *mol, const OBStereoUnitSet &stereoUnits, bool addToMol=true)
Stereogenic unit identification
OBStereoUnitSet	FindStereogenicUnits (OBMol *mol, const std::vector< unsigned int > &symClasses)
OBStereoUnitSet	FindStereogenicUnits (OBMol *mol, const std::vector< unsigned int > &symClasses, const Automorphisms &automorphisms)

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Detailed Description

Process molecular stereochemistry information.