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//
// Copyright (C) 2004-2025 Tad Hurst/CDD and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_ATROPISOMERS_H
#define RD_ATROPISOMERS_H
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Chirality.h>
#include <string>
#include <stdexcept>
namespace RDKit {
namespace Atropisomers {
using AtropAtomAndBondVec = std::pair<Atom *, std::vector<Bond *>>;
RDKIT_GRAPHMOL_EXPORT void detectAtropisomerChirality(ROMol &mol,
const Conformer *conf);
RDKIT_GRAPHMOL_EXPORT void wedgeBondsFromAtropisomers(
const ROMol &mol, const Conformer *conf,
std::map<int, std::unique_ptr<RDKit::Chirality::WedgeInfoBase>>
&wedgeBonds);
RDKIT_GRAPHMOL_EXPORT bool doesMolHaveAtropisomers(const ROMol &mol);
RDKIT_GRAPHMOL_EXPORT bool getAtropisomerAtomsAndBonds(
const Bond *bond, AtropAtomAndBondVec atomAndBonds[2], const ROMol &mol);
RDKIT_GRAPHMOL_EXPORT void getAllAtomIdsForStereoGroup(
const ROMol &mol, const StereoGroup &group,
std::vector<unsigned int> &atomIds,
const std::map<int, std::unique_ptr<RDKit::Chirality::WedgeInfoBase>>
&wedgeBonds);
RDKIT_GRAPHMOL_EXPORT void cleanupAtropisomerStereoGroups(ROMol &mol);
} // namespace Atropisomers
} // namespace RDKit
#endif
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