Open Babel: stereo.h File Reference

Classes | Namespaces | Typedefs

# 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)

## Detailed Description

Process molecular stereochemistry information.

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