MolInterchange/details.h
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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 = 2;
static const int currentChargeRepresentationVersion = 10;
static const 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}};
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"}};
} // namespace MolInterchange
} // namespace RDKit
#endif
Atom.h
Defines the Atom class and associated typedefs.
Bond.h
RDKit::Atom::CHI_OTHER
@ CHI_OTHER
some unrecognized type of chirality
Definition: Atom.h:95
RDKit::Atom::CHI_TETRAHEDRAL_CW
@ CHI_TETRAHEDRAL_CW
tetrahedral: clockwise rotation (SMILES @@)
Definition: Atom.h:92
RDKit::Atom::CHI_UNSPECIFIED
@ CHI_UNSPECIFIED
chirality that hasn't been specified
Definition: Atom.h:91
RDKit::Atom::CHI_TETRAHEDRAL_CCW
@ CHI_TETRAHEDRAL_CCW
tetrahedral: counter-clockwise rotation (SMILES
Definition: Atom.h:93
RDKit::Bond::ZERO
@ ZERO
Zero-order bond (from.
Definition: Bond.h:77
RDKit::Bond::DOUBLE
@ DOUBLE
Definition: Bond.h:58
RDKit::Bond::TRIPLE
@ TRIPLE
Definition: Bond.h:59
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::STEREOCIS
@ STEREOCIS
Definition: Bond.h:101
RDKit::Bond::STEREONONE
@ STEREONONE
Definition: Bond.h:95
RDKit::Bond::STEREOANY
@ STEREOANY
Definition: Bond.h:96
export.h
RDKit::MolInterchange::stereolookup
static const std::map< std::string, Bond::BondStereo > stereolookup
Definition: MolInterchange/details.h:38
RDKit::MolInterchange::inv_chilookup
static const std::map< Atom::ChiralType, std::string > inv_chilookup
Definition: MolInterchange/details.h:27
RDKit::MolInterchange::inv_bolookup
static const std::map< Bond::BondType, unsigned int > inv_bolookup
Definition: MolInterchange/details.h:35
RDKit::MolInterchange::chilookup
static const std::map< std::string, Atom::ChiralType > chilookup
Definition: MolInterchange/details.h:22
RDKit::MolInterchange::currentRDKitRepresentationVersion
static const int currentRDKitRepresentationVersion
Definition: MolInterchange/details.h:18
RDKit::MolInterchange::inv_stereolookup
static const std::map< Bond::BondStereo, std::string > inv_stereolookup
Definition: MolInterchange/details.h:43
RDKit::MolInterchange::currentChargeRepresentationVersion
static const int currentChargeRepresentationVersion
Definition: MolInterchange/details.h:19
RDKit::MolInterchange::currentMolJSONVersion
static const int currentMolJSONVersion
Definition: MolInterchange/details.h:17
RDKit::MolInterchange::bolookup
static const std::map< unsigned int, Bond::BondType > bolookup
Definition: MolInterchange/details.h:33
RDKit::MolInterchange::currentQueryRepresentationVersion
static const int currentQueryRepresentationVersion
Definition: MolInterchange/details.h:20
RDKit
Std stuff.
Definition: Abbreviations.h:18