RDKit
Open-source cheminformatics and machine learning.
Chirality.h File Reference
#include <RDGeneral/export.h>
#include <RDGeneral/types.h>
#include <GraphMol/Bond.h>
#include <boost/dynamic_bitset.hpp>
#include <limits>

Go to the source code of this file.

Classes

struct  RDKit::Chirality::StereoInfo
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::Chirality
 

Enumerations

enum class  RDKit::Chirality::StereoType {
  RDKit::Chirality::Unspecified , RDKit::Chirality::Atom_Tetrahedral , RDKit::Chirality::Bond_Double , RDKit::Chirality::Bond_Cumulene_Even ,
  RDKit::Chirality::Bond_Atropisomer
}
 
enum class  RDKit::Chirality::StereoDescriptor {
  RDKit::Chirality::None , RDKit::Chirality::Tet_CW , RDKit::Chirality::Tet_CCW , RDKit::Chirality::Bond_Cis ,
  RDKit::Chirality::Bond_Trans
}
 
enum class  RDKit::Chirality::StereoSpecified { RDKit::Chirality::Unspecified , RDKit::Chirality::Specified , RDKit::Chirality::Unknown }
 

Functions

RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > RDKit::Chirality::findPotentialStereo (ROMol &mol, bool cleanIt, bool flagPossible=true)
 identifies potential stereoatoms and stereobonds in a molecule More...
 
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > RDKit::Chirality::findPotentialStereo (const ROMol &mol)
 overload More...
 
RDKIT_GRAPHMOL_EXPORT INT_VECT RDKit::Chirality::findStereoAtoms (const Bond *bond)