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8ea8ec5e3f
* Fixes #7983 move the call to cleanupAtropisomerStereoGroups() into assignStereochemistry() * Additional tests from @susanhleung in #8323 * more testing * changes in response to review * changes for review
45 lines
1.5 KiB
C++
45 lines
1.5 KiB
C++
//
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// Copyright (C) 2004-2025 Tad Hurst/CDD and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef RD_ATROPISOMERS_H
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#define RD_ATROPISOMERS_H
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/Chirality.h>
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#include <string>
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#include <stdexcept>
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namespace RDKit {
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namespace Atropisomers {
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using AtropAtomAndBondVec = std::pair<Atom *, std::vector<Bond *>>;
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RDKIT_GRAPHMOL_EXPORT void detectAtropisomerChirality(ROMol &mol,
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const Conformer *conf);
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RDKIT_GRAPHMOL_EXPORT void wedgeBondsFromAtropisomers(
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const ROMol &mol, const Conformer *conf,
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std::map<int, std::unique_ptr<RDKit::Chirality::WedgeInfoBase>>
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&wedgeBonds);
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RDKIT_GRAPHMOL_EXPORT bool doesMolHaveAtropisomers(const ROMol &mol);
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RDKIT_GRAPHMOL_EXPORT bool getAtropisomerAtomsAndBonds(
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const Bond *bond, AtropAtomAndBondVec atomAndBonds[2], const ROMol &mol);
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RDKIT_GRAPHMOL_EXPORT void getAllAtomIdsForStereoGroup(
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const ROMol &mol, const StereoGroup &group,
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std::vector<unsigned int> &atomIds,
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const std::map<int, std::unique_ptr<RDKit::Chirality::WedgeInfoBase>>
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&wedgeBonds);
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RDKIT_GRAPHMOL_EXPORT void cleanupAtropisomerStereoGroups(ROMol &mol);
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} // namespace Atropisomers
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} // namespace RDKit
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#endif
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