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//
// Copyright (C) 2018 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>
namespace RDKit {
namespace MolInterchange {
static const int currentMolJSONVersion = 10;
static const int currentRDKitRepresentationVersion = 1;
static const int currentChargeRepresentationVersion = 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}};
static const std::map<Bond::BondType, unsigned int> inv_bolookup = {
{Bond::ZERO, 0}, {Bond::SINGLE, 1}, {Bond::DOUBLE, 2}, {Bond::TRIPLE, 3}};
static const std::map<std::string, Bond::BondStereo> stereolookup = {
{"unspecified", Bond::STEREONONE},
{"cis", Bond::STEREOCIS},
{"trans", Bond::STEREOTRANS},
{"either", Bond::STEREOANY}};
static const std::map<Bond::BondStereo, std::string> inv_stereolookup = {
{Bond::STEREONONE, "unspecified"}, {Bond::STEREOCIS, "cis"},
{Bond::STEREOTRANS, "trans"}, {Bond::STEREOZ, "cis"},
{Bond::STEREOE, "trans"}, {Bond::STEREOANY, "either"}};
}
}
#endif
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