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>
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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)
void ImplicitRefToStereo (OBMol &mol, OBStereo::Ref centerId, OBStereo::Ref newId)
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)

Detailed Description

Process molecular stereochemistry information.

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