RDKit
Open-source cheminformatics and machine learning.
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StereoGroup.h
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1//
2// Copyright (C) 2018-2021 Greg Landrum 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/*! \file StereoGroup.h
11
12 \brief Defines the class StereoGroup which stores relationships between
13 the absolute configurations of atoms within a structure.
14
15*/
16
17#include <RDGeneral/export.h>
18#ifndef RD_StereoGroup_092018
19#define RD_StereoGroup_092018
20
21#include <iostream>
22#include <vector>
23
24namespace RDKit {
25class Atom;
26
27// OR means that it is known to be one or the other, but not both
28// AND means that it is known to be a mix.
29enum class StereoGroupType {
31 STEREO_OR = 1,
32 STEREO_AND = 2
33};
34
35//! StereoGroup is a collection of atoms with a known stereochemical
36//! relationship
37/*!
38 Used to help represent a sample with unknown stereochemistry, or that is a mix
39 of diastereomers.
40
41 */
43 private:
44 StereoGroupType d_grouptype{StereoGroupType::STEREO_ABSOLUTE};
45 std::vector<Atom*> d_atoms;
46
47 public:
48 StereoGroup() : d_atoms(0u) {}
49 // Takes control of atoms if possible.
50 StereoGroup(StereoGroupType grouptype, std::vector<Atom*>&& atoms);
51 StereoGroup(StereoGroupType grouptype, const std::vector<Atom*>& atoms);
52 StereoGroup(const StereoGroup& other) = default;
53 StereoGroup& operator=(const StereoGroup& other) = default;
54 StereoGroup(StereoGroup&& other) = default;
55 StereoGroup& operator=(StereoGroup&& other) = default;
56
58 const std::vector<Atom*>& getAtoms() const;
59 // Seems odd to have to define these, but otherwise the SWIG wrappers
60 // won't build
61 bool operator==(const StereoGroup& other) const {
62 return (d_grouptype == other.d_grouptype) && (d_atoms == other.d_atoms);
63 }
64 bool operator!=(const StereoGroup& other) const {
65 return (d_grouptype != other.d_grouptype) || (d_atoms != other.d_atoms);
66 }
67};
69 const Atom* atom, std::vector<StereoGroup>& groups);
71 const std::vector<Atom*>& atoms, std::vector<StereoGroup>& groups);
72
73} // namespace RDKit
74
75//! allows StereoGroup objects to be dumped to streams
76RDKIT_GRAPHMOL_EXPORT std::ostream& operator<<(std::ostream& target,
77 const RDKit::StereoGroup& stg);
78
79#endif
RDKIT_GRAPHMOL_EXPORT std::ostream & operator<<(std::ostream &target, const RDKit::StereoGroup &stg)
allows StereoGroup objects to be dumped to streams
The class for representing atoms.
Definition Atom.h:68
StereoGroup & operator=(const StereoGroup &other)=default
StereoGroup & operator=(StereoGroup &&other)=default
StereoGroup(StereoGroupType grouptype, std::vector< Atom * > &&atoms)
StereoGroup(const StereoGroup &other)=default
StereoGroupType getGroupType() const
StereoGroup(StereoGroup &&other)=default
bool operator==(const StereoGroup &other) const
Definition StereoGroup.h:61
StereoGroup(StereoGroupType grouptype, const std::vector< Atom * > &atoms)
bool operator!=(const StereoGroup &other) const
Definition StereoGroup.h:64
const std::vector< Atom * > & getAtoms() const
#define RDKIT_GRAPHMOL_EXPORT
Definition export.h:225
Std stuff.
StereoGroupType
Definition StereoGroup.h:29
bool rdvalue_is(const RDValue_cast_t)
RDKIT_GRAPHMOL_EXPORT void removeGroupsWithAtom(const Atom *atom, std::vector< StereoGroup > &groups)
RDKIT_GRAPHMOL_EXPORT void removeGroupsWithAtoms(const std::vector< Atom * > &atoms, std::vector< StereoGroup > &groups)