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 = 1;
19 static const int currentChargeRepresentationVersion = 10;
20 
21 static const std::map<std::string, Atom::ChiralType> chilookup = {
22  {"unspecified", Atom::CHI_UNSPECIFIED},
25  {"other", Atom::CHI_OTHER}};
26 static const std::map<Atom::ChiralType, std::string> inv_chilookup = {
27  {Atom::CHI_UNSPECIFIED, "unspecified"},
30  {Atom::CHI_OTHER, "other"}};
31 
32 static const std::map<unsigned int, Bond::BondType> bolookup = {
33  {0, Bond::ZERO}, {1, Bond::SINGLE}, {2, Bond::DOUBLE}, {3, Bond::TRIPLE}};
34 static const std::map<Bond::BondType, unsigned int> inv_bolookup = {
35  {Bond::ZERO, 0}, {Bond::SINGLE, 1}, {Bond::DOUBLE, 2}, {Bond::TRIPLE, 3}};
36 
37 static const std::map<std::string, Bond::BondStereo> stereolookup = {
38  {"unspecified", Bond::STEREONONE},
39  {"cis", Bond::STEREOCIS},
40  {"trans", Bond::STEREOTRANS},
41  {"either", Bond::STEREOANY}};
42 static const std::map<Bond::BondStereo, std::string> inv_stereolookup = {
43  {Bond::STEREONONE, "unspecified"}, {Bond::STEREOCIS, "cis"},
44  {Bond::STEREOTRANS, "trans"}, {Bond::STEREOZ, "cis"},
45  {Bond::STEREOE, "trans"}, {Bond::STEREOANY, "either"}};
46 } // namespace MolInterchange
47 } // namespace RDKit
48 #endif
RDKit::MolInterchange::bolookup
static const std::map< unsigned int, Bond::BondType > bolookup
Definition: MolInterchange/details.h:32
RDKit::MolInterchange::currentRDKitRepresentationVersion
static const int currentRDKitRepresentationVersion
Definition: MolInterchange/details.h:18
RDKit::MolInterchange::stereolookup
static const std::map< std::string, Bond::BondStereo > stereolookup
Definition: MolInterchange/details.h:37
RDKit::MolInterchange::inv_stereolookup
static const std::map< Bond::BondStereo, std::string > inv_stereolookup
Definition: MolInterchange/details.h:42
RDKit::MolInterchange::currentChargeRepresentationVersion
static const int currentChargeRepresentationVersion
Definition: MolInterchange/details.h:19
RDKit::Bond::STEREOTRANS
@ STEREOTRANS
Definition: Bond.h:103
RDKit::Atom::CHI_OTHER
@ CHI_OTHER
some unrecognized type of chirality
Definition: Atom.h:96
Bond.h
RDKit::Atom::CHI_UNSPECIFIED
@ CHI_UNSPECIFIED
chirality that hasn't been specified
Definition: Atom.h:92
RDKit::Bond::SINGLE
@ SINGLE
Definition: Bond.h:58
RDKit::Atom::CHI_TETRAHEDRAL_CW
@ CHI_TETRAHEDRAL_CW
tetrahedral: clockwise rotation (SMILES @@)
Definition: Atom.h:93
Atom.h
Defines the Atom class and associated typedefs.
RDKit::Bond::DOUBLE
@ DOUBLE
Definition: Bond.h:59
RDKit::Bond::STEREOZ
@ STEREOZ
Definition: Bond.h:100
RDKit::MolInterchange::chilookup
static const std::map< std::string, Atom::ChiralType > chilookup
Definition: MolInterchange/details.h:21
RDKit::MolInterchange::inv_chilookup
static const std::map< Atom::ChiralType, std::string > inv_chilookup
Definition: MolInterchange/details.h:26
RDKit::Bond::ZERO
@ ZERO
Zero-order bond (from.
Definition: Bond.h:78
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::Bond::STEREOE
@ STEREOE
Definition: Bond.h:101
RDKit::Bond::TRIPLE
@ TRIPLE
Definition: Bond.h:60
RDKit::Bond::STEREONONE
@ STEREONONE
Definition: Bond.h:96
RDKit::Atom::CHI_TETRAHEDRAL_CCW
@ CHI_TETRAHEDRAL_CCW
tetrahedral: counter-clockwise rotation (SMILES
Definition: Atom.h:94
RDKit::MolInterchange::inv_bolookup
static const std::map< Bond::BondType, unsigned int > inv_bolookup
Definition: MolInterchange/details.h:34
RDKit::Bond::STEREOANY
@ STEREOANY
Definition: Bond.h:97
RDKit::MolInterchange::currentMolJSONVersion
static const int currentMolJSONVersion
Definition: MolInterchange/details.h:17
RDKit::Bond::STEREOCIS
@ STEREOCIS
Definition: Bond.h:102
export.h