RDKit: details.h Source File

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MolInterchange/details.h
Go to the documentation of this file.
1//
2// Copyright (C) 2018-2022 Greg Landrum
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#ifndef RD_MOLINTERCHANGEDETAILS_H_FEB2018
12#define RD_MOLINTERCHANGEDETAILS_H_FEB2018
13#include <GraphMol/Atom.h>
14#include <GraphMol/Bond.h>
15#include <GraphMol/StereoGroup.h>
16namespace RDKit {
17 namespace MolInterchange {
18 constexpr int currentMolJSONVersion = 10;
19 constexpr int currentRDKitJSONVersion = 12;
20 constexpr int currentRDKitRepresentationVersion = 2;
21 constexpr int currentChargeRepresentationVersion = 10;
22 constexpr int currentQueryRepresentationVersion = 10;
23
24 static const std::map<std::string, Atom::ChiralType> chilookup = {
25 {"unspecified", Atom::CHI_UNSPECIFIED},
26 {"cw", Atom::CHI_TETRAHEDRAL_CW},
27 {"ccw", Atom::CHI_TETRAHEDRAL_CCW},
28 {"other", Atom::CHI_OTHER}};
29 static const std::map<Atom::ChiralType, std::string> inv_chilookup = {
30 {Atom::CHI_UNSPECIFIED, "unspecified"},
31 {Atom::CHI_TETRAHEDRAL_CW, "cw"},
32 {Atom::CHI_TETRAHEDRAL_CCW, "ccw"},
33 {Atom::CHI_OTHER, "other"}};
34
35 static const std::map<unsigned int, Bond::BondType> bolookup = {
36 {0, Bond::ZERO}, {1, Bond::SINGLE}, {2, Bond::DOUBLE},
37 {3, Bond::TRIPLE}, {4, Bond::QUADRUPLE}, {17, Bond::DATIVE}};
38 static const std::map<Bond::BondType, unsigned int> inv_bolookup = {
39 {Bond::ZERO, 0}, {Bond::SINGLE, 1}, {Bond::DOUBLE, 2},
40 {Bond::TRIPLE, 3}, {Bond::QUADRUPLE, 4}, {Bond::DATIVE, 17}};
41
42 static const std::map<std::string, Bond::BondStereo> stereoBondlookup = {
43 {"unspecified", Bond::STEREONONE}, {"cis", Bond::STEREOCIS},
44 {"trans", Bond::STEREOTRANS}, {"either", Bond::STEREOANY},
45 {"atrop_cw", Bond::STEREOATROPCW}, {"atrop_ccw", Bond::STEREOATROPCCW}};
46 static const std::map<Bond::BondStereo, std::string> inv_stereoBondlookup = {
47 {Bond::STEREONONE, "unspecified"}, {Bond::STEREOCIS, "cis"},
48 {Bond::STEREOTRANS, "trans"}, {Bond::STEREOZ, "cis"},
49 {Bond::STEREOE, "trans"}, {Bond::STEREOANY, "either"},
50 {Bond::STEREOATROPCW, "atrop_cw"}, {Bond::STEREOATROPCCW, "atrop_ccw"}};
51
52 static const std::map<std::string, StereoGroupType> stereoGrouplookup = {
53 {"abs", StereoGroupType::STEREO_ABSOLUTE},
54 {"and", StereoGroupType::STEREO_AND},
55 {"or", StereoGroupType::STEREO_OR}};
56 static const std::map<StereoGroupType, std::string> inv_stereoGrouplookup = {
57 {StereoGroupType::STEREO_ABSOLUTE, "abs"},
58 {StereoGroupType::STEREO_AND, "and"},
59 {StereoGroupType::STEREO_OR, "or"}};
60
61} // namespace MolInterchange
62} // namespace RDKit
63#endif
Atom.h
Defines the Atom class and associated typedefs.
Bond.h
StereoGroup.h
Defines the class StereoGroup which stores relationships between the absolute configurations of atoms...
RDKit::Atom::CHI_OTHER
@ CHI_OTHER
some unrecognized type of chirality
Definition Atom.h:110
RDKit::Atom::CHI_TETRAHEDRAL_CW
@ CHI_TETRAHEDRAL_CW
tetrahedral: clockwise rotation (SMILES @@)
Definition Atom.h:107
RDKit::Atom::CHI_UNSPECIFIED
@ CHI_UNSPECIFIED
chirality that hasn't been specified
Definition Atom.h:106
RDKit::Atom::CHI_TETRAHEDRAL_CCW
@ CHI_TETRAHEDRAL_CCW
tetrahedral: counter-clockwise rotation (SMILES
Definition Atom.h:108
RDKit::Bond::ZERO
@ ZERO
Zero-order bond (from.
Definition Bond.h:77
RDKit::Bond::QUADRUPLE
@ QUADRUPLE
Definition Bond.h:60
RDKit::Bond::DOUBLE
@ DOUBLE
Definition Bond.h:58
RDKit::Bond::TRIPLE
@ TRIPLE
Definition Bond.h:59
RDKit::Bond::DATIVE
@ DATIVE
standard two-electron dative
Definition Bond.h:73
RDKit::Bond::SINGLE
@ SINGLE
Definition Bond.h:57
RDKit::Bond::STEREOTRANS
@ STEREOTRANS
Definition Bond.h:102
RDKit::Bond::STEREOE
@ STEREOE
Definition Bond.h:100
RDKit::Bond::STEREOZ
@ STEREOZ
Definition Bond.h:99
RDKit::Bond::STEREOATROPCCW
@ STEREOATROPCCW
Definition Bond.h:104
RDKit::Bond::STEREOCIS
@ STEREOCIS
Definition Bond.h:101
RDKit::Bond::STEREONONE
@ STEREONONE
Definition Bond.h:95
RDKit::Bond::STEREOATROPCW
@ STEREOATROPCW
Definition Bond.h:103
RDKit::Bond::STEREOANY
@ STEREOANY
Definition Bond.h:96
export.h
RDKit::MolInterchange
Definition MolInterchange/details.h:17
RDKit::MolInterchange::inv_chilookup
static const std::map< Atom::ChiralType, std::string > inv_chilookup
Definition MolInterchange/details.h:29
RDKit::MolInterchange::currentMolJSONVersion
constexpr int currentMolJSONVersion
Definition MolInterchange/details.h:18
RDKit::MolInterchange::inv_bolookup
static const std::map< Bond::BondType, unsigned int > inv_bolookup
Definition MolInterchange/details.h:38
RDKit::MolInterchange::currentRDKitRepresentationVersion
constexpr int currentRDKitRepresentationVersion
Definition MolInterchange/details.h:20
RDKit::MolInterchange::inv_stereoGrouplookup
static const std::map< StereoGroupType, std::string > inv_stereoGrouplookup
Definition MolInterchange/details.h:56
RDKit::MolInterchange::currentChargeRepresentationVersion
constexpr int currentChargeRepresentationVersion
Definition MolInterchange/details.h:21
RDKit::MolInterchange::chilookup
static const std::map< std::string, Atom::ChiralType > chilookup
Definition MolInterchange/details.h:24
RDKit::MolInterchange::currentQueryRepresentationVersion
constexpr int currentQueryRepresentationVersion
Definition MolInterchange/details.h:22
RDKit::MolInterchange::stereoBondlookup
static const std::map< std::string, Bond::BondStereo > stereoBondlookup
Definition MolInterchange/details.h:42
RDKit::MolInterchange::currentRDKitJSONVersion
constexpr int currentRDKitJSONVersion
Definition MolInterchange/details.h:19
RDKit::MolInterchange::bolookup
static const std::map< unsigned int, Bond::BondType > bolookup
Definition MolInterchange/details.h:35
RDKit::MolInterchange::inv_stereoBondlookup
static const std::map< Bond::BondStereo, std::string > inv_stereoBondlookup
Definition MolInterchange/details.h:46
RDKit::MolInterchange::stereoGrouplookup
static const std::map< std::string, StereoGroupType > stereoGrouplookup
Definition MolInterchange/details.h:52
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::StereoGroupType::STEREO_OR
@ STEREO_OR
Definition StereoGroup.h:32
RDKit::StereoGroupType::STEREO_AND
@ STEREO_AND
Definition StereoGroup.h:33
RDKit::StereoGroupType::STEREO_ABSOLUTE
@ STEREO_ABSOLUTE
Definition StereoGroup.h:31