RDKit
Open-source cheminformatics and machine learning.
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Atropisomers.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Chirality.h>
#include <string>
#include <stdexcept>

Go to the source code of this file.

Namespaces

namespace  RDKit
 Std stuff.
 
namespace  RDKit::Atropisomers
 

Typedefs

using RDKit::Atropisomers::AtropAtomAndBondVec = std::pair< Atom *, std::vector< Bond * > >
 

Functions

RDKIT_GRAPHMOL_EXPORT void RDKit::Atropisomers::detectAtropisomerChirality (ROMol &mol, const Conformer *conf)
 
RDKIT_GRAPHMOL_EXPORT void RDKit::Atropisomers::wedgeBondsFromAtropisomers (const ROMol &mol, const Conformer *conf, std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &wedgeBonds)
 
RDKIT_GRAPHMOL_EXPORT bool RDKit::Atropisomers::doesMolHaveAtropisomers (const ROMol &mol)
 
RDKIT_GRAPHMOL_EXPORT bool RDKit::Atropisomers::getAtropisomerAtomsAndBonds (const Bond *bond, AtropAtomAndBondVec atomAndBonds[2], const ROMol &mol)
 
RDKIT_GRAPHMOL_EXPORT void RDKit::Atropisomers::getAllAtomIdsForStereoGroup (const ROMol &mol, const StereoGroup &group, std::vector< unsigned int > &atomIds, const std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &wedgeBonds)