RDKit: Atropisomers.h Source File

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Atropisomers.h
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1//
2// Copyright (C) 2004-2025 Tad Hurst/CDD and other RDKit contributors
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11
12#ifndef RD_ATROPISOMERS_H
13#define RD_ATROPISOMERS_H
14
15#include <GraphMol/RDKitBase.h>
16#include <GraphMol/Chirality.h>
17#include <string>
18#include <stdexcept>
19
20namespace RDKit {
21 namespace Atropisomers {
22 using AtropAtomAndBondVec = std::pair<Atom *, std::vector<Bond *>>;
23 RDKIT_GRAPHMOL_EXPORT void detectAtropisomerChirality(ROMol &mol,
24 const Conformer *conf);
25 RDKIT_GRAPHMOL_EXPORT void wedgeBondsFromAtropisomers(
26 const ROMol &mol, const Conformer *conf,
27 std::map<int, std::unique_ptr<RDKit::Chirality::WedgeInfoBase>>
28 &wedgeBonds);
29
30 RDKIT_GRAPHMOL_EXPORT bool doesMolHaveAtropisomers(const ROMol &mol);
31
32 RDKIT_GRAPHMOL_EXPORT bool getAtropisomerAtomsAndBonds(
33 const Bond *bond, AtropAtomAndBondVec atomAndBonds[2], const ROMol &mol);
34
35 RDKIT_GRAPHMOL_EXPORT void getAllAtomIdsForStereoGroup(
36 const ROMol &mol, const StereoGroup &group,
37 std::vector<unsigned int> &atomIds,
38 const std::map<int, std::unique_ptr<RDKit::Chirality::WedgeInfoBase>>
39 &wedgeBonds);
40
41 RDKIT_GRAPHMOL_EXPORT void cleanupAtropisomerStereoGroups(ROMol &mol);
42} // namespace Atropisomers
43} // namespace RDKit
44#endif
Chirality.h
RDKitBase.h
pulls in the core RDKit functionality
RDKit::Bond
class for representing a bond
Definition Bond.h:46
RDKit::Conformer
The class for representing 2D or 3D conformation of a molecule.
Definition Conformer.h:46
RDKit::ROMol
Definition ROMol.h:199
RDKit::StereoGroup
Definition StereoGroup.h:43
export.h
RDKIT_GRAPHMOL_EXPORT
#define RDKIT_GRAPHMOL_EXPORT
Definition export.h:249
RDKit::Atropisomers
Definition Atropisomers.h:21
RDKit::Atropisomers::getAllAtomIdsForStereoGroup
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::Atropisomers::wedgeBondsFromAtropisomers
RDKIT_GRAPHMOL_EXPORT void wedgeBondsFromAtropisomers(const ROMol &mol, const Conformer *conf, std::map< int, std::unique_ptr< RDKit::Chirality::WedgeInfoBase > > &wedgeBonds)
RDKit::Atropisomers::doesMolHaveAtropisomers
RDKIT_GRAPHMOL_EXPORT bool doesMolHaveAtropisomers(const ROMol &mol)
RDKit::Atropisomers::detectAtropisomerChirality
RDKIT_GRAPHMOL_EXPORT void detectAtropisomerChirality(ROMol &mol, const Conformer *conf)
RDKit::Atropisomers::getAtropisomerAtomsAndBonds
RDKIT_GRAPHMOL_EXPORT bool getAtropisomerAtomsAndBonds(const Bond *bond, AtropAtomAndBondVec atomAndBonds[2], const ROMol &mol)
RDKit::Atropisomers::cleanupAtropisomerStereoGroups
RDKIT_GRAPHMOL_EXPORT void cleanupAtropisomerStereoGroups(ROMol &mol)
RDKit::Atropisomers::AtropAtomAndBondVec
std::pair< Atom *, std::vector< Bond * > > AtropAtomAndBondVec
Definition Atropisomers.h:22
RDKit
Std stuff.
Definition Abbreviations.h:19