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//
// Copyright (C) 2018-2022 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_MOLINTERCHANGEDETAILS_H_FEB2018
#define RD_MOLINTERCHANGEDETAILS_H_FEB2018
#include <GraphMol/Atom.h>
#include <GraphMol/Bond.h>
#include <GraphMol/StereoGroup.h>
namespace RDKit {
namespace MolInterchange {
constexpr int currentMolJSONVersion = 10;
constexpr int currentRDKitJSONVersion = 11;
constexpr int currentRDKitRepresentationVersion = 2;
constexpr int currentChargeRepresentationVersion = 10;
constexpr int currentQueryRepresentationVersion = 10;
static const std::map<std::string, Atom::ChiralType> chilookup = {
{"unspecified", Atom::CHI_UNSPECIFIED},
{"cw", Atom::CHI_TETRAHEDRAL_CW},
{"ccw", Atom::CHI_TETRAHEDRAL_CCW},
{"other", Atom::CHI_OTHER}};
static const std::map<Atom::ChiralType, std::string> inv_chilookup = {
{Atom::CHI_UNSPECIFIED, "unspecified"},
{Atom::CHI_TETRAHEDRAL_CW, "cw"},
{Atom::CHI_TETRAHEDRAL_CCW, "ccw"},
{Atom::CHI_OTHER, "other"}};
static const std::map<unsigned int, Bond::BondType> bolookup = {
{0, Bond::ZERO}, {1, Bond::SINGLE}, {2, Bond::DOUBLE},
{3, Bond::TRIPLE}, {4, Bond::QUADRUPLE}, {17, Bond::DATIVE}};
static const std::map<Bond::BondType, unsigned int> inv_bolookup = {
{Bond::ZERO, 0}, {Bond::SINGLE, 1}, {Bond::DOUBLE, 2},
{Bond::TRIPLE, 3}, {Bond::QUADRUPLE, 4}, {Bond::DATIVE, 17}};
static const std::map<std::string, Bond::BondStereo> stereoBondlookup = {
{"unspecified", Bond::STEREONONE},
{"cis", Bond::STEREOCIS},
{"trans", Bond::STEREOTRANS},
{"either", Bond::STEREOANY}};
static const std::map<Bond::BondStereo, std::string> inv_stereoBondlookup = {
{Bond::STEREONONE, "unspecified"}, {Bond::STEREOCIS, "cis"},
{Bond::STEREOTRANS, "trans"}, {Bond::STEREOZ, "cis"},
{Bond::STEREOE, "trans"}, {Bond::STEREOANY, "either"}};
static const std::map<std::string, StereoGroupType> stereoGrouplookup = {
{"abs", StereoGroupType::STEREO_ABSOLUTE},
{"and", StereoGroupType::STEREO_AND},
{"or", StereoGroupType::STEREO_OR}};
static const std::map<StereoGroupType, std::string> inv_stereoGrouplookup = {
{StereoGroupType::STEREO_ABSOLUTE, "abs"},
{StereoGroupType::STEREO_AND, "and"},
{StereoGroupType::STEREO_OR, "or"}};
} // namespace MolInterchange
} // namespace RDKit
#endif
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