RDKit
Open-source cheminformatics and machine learning.
MolInterchange/details.h
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1 //
2 // Copyright (C) 2018 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 namespace RDKit {
16 namespace MolInterchange {
17 static const int currentMolJSONVersion = 10;
18 static const int currentRDKitRepresentationVersion = 2;
19 static const int currentChargeRepresentationVersion = 10;
20 static const int currentQueryRepresentationVersion = 10;
21 
22 static const std::map<std::string, Atom::ChiralType> chilookup = {
23  {"unspecified", Atom::CHI_UNSPECIFIED},
26  {"other", Atom::CHI_OTHER}};
27 static const std::map<Atom::ChiralType, std::string> inv_chilookup = {
28  {Atom::CHI_UNSPECIFIED, "unspecified"},
31  {Atom::CHI_OTHER, "other"}};
32 
33 static const std::map<unsigned int, Bond::BondType> bolookup = {
34  {0, Bond::ZERO}, {1, Bond::SINGLE}, {2, Bond::DOUBLE}, {3, Bond::TRIPLE}};
35 static const std::map<Bond::BondType, unsigned int> inv_bolookup = {
36  {Bond::ZERO, 0}, {Bond::SINGLE, 1}, {Bond::DOUBLE, 2}, {Bond::TRIPLE, 3}};
37 
38 static const std::map<std::string, Bond::BondStereo> stereolookup = {
39  {"unspecified", Bond::STEREONONE},
40  {"cis", Bond::STEREOCIS},
41  {"trans", Bond::STEREOTRANS},
42  {"either", Bond::STEREOANY}};
43 static const std::map<Bond::BondStereo, std::string> inv_stereolookup = {
44  {Bond::STEREONONE, "unspecified"}, {Bond::STEREOCIS, "cis"},
45  {Bond::STEREOTRANS, "trans"}, {Bond::STEREOZ, "cis"},
46  {Bond::STEREOE, "trans"}, {Bond::STEREOANY, "either"}};
47 } // namespace MolInterchange
48 } // namespace RDKit
49 #endif
Defines the Atom class and associated typedefs.
@ CHI_OTHER
some unrecognized type of chirality
Definition: Atom.h:96
@ CHI_TETRAHEDRAL_CW
tetrahedral: clockwise rotation (SMILES @@)
Definition: Atom.h:93
@ CHI_UNSPECIFIED
chirality that hasn't been specified
Definition: Atom.h:92
@ CHI_TETRAHEDRAL_CCW
tetrahedral: counter-clockwise rotation (SMILES
Definition: Atom.h:94
@ ZERO
Zero-order bond (from.
Definition: Bond.h:78
@ DOUBLE
Definition: Bond.h:59
@ TRIPLE
Definition: Bond.h:60
@ SINGLE
Definition: Bond.h:58
@ STEREOTRANS
Definition: Bond.h:103
@ STEREOE
Definition: Bond.h:101
@ STEREOZ
Definition: Bond.h:100
@ STEREOCIS
Definition: Bond.h:102
@ STEREONONE
Definition: Bond.h:96
@ STEREOANY
Definition: Bond.h:97
static const std::map< std::string, Bond::BondStereo > stereolookup
static const std::map< Atom::ChiralType, std::string > inv_chilookup
static const std::map< Bond::BondType, unsigned int > inv_bolookup
static const std::map< std::string, Atom::ChiralType > chilookup
static const int currentRDKitRepresentationVersion
static const std::map< Bond::BondStereo, std::string > inv_stereolookup
static const int currentChargeRepresentationVersion
static const int currentMolJSONVersion
static const std::map< unsigned int, Bond::BondType > bolookup
static const int currentQueryRepresentationVersion
Std stuff.
Definition: Abbreviations.h:19