11#ifndef RD_MOLINTERCHANGEDETAILS_H_FEB2018
12#define RD_MOLINTERCHANGEDETAILS_H_FEB2018
17namespace MolInterchange {
24static const std::map<std::string, Atom::ChiralType>
chilookup = {
35static const std::map<unsigned int, Bond::BondType>
bolookup = {
38static const std::map<Bond::BondType, unsigned int>
inv_bolookup = {
Defines the Atom class and associated typedefs.
Defines the class StereoGroup which stores relationships between the absolute configurations of atoms...
@ CHI_OTHER
some unrecognized type of chirality
@ CHI_TETRAHEDRAL_CW
tetrahedral: clockwise rotation (SMILES @@)
@ CHI_UNSPECIFIED
chirality that hasn't been specified
@ CHI_TETRAHEDRAL_CCW
tetrahedral: counter-clockwise rotation (SMILES
@ ZERO
Zero-order bond (from.
@ DATIVE
standard two-electron dative
static const std::map< Atom::ChiralType, std::string > inv_chilookup
constexpr int currentMolJSONVersion
static const std::map< Bond::BondType, unsigned int > inv_bolookup
constexpr int currentRDKitRepresentationVersion
static const std::map< StereoGroupType, std::string > inv_stereoGrouplookup
constexpr int currentChargeRepresentationVersion
static const std::map< std::string, Atom::ChiralType > chilookup
constexpr int currentQueryRepresentationVersion
static const std::map< std::string, Bond::BondStereo > stereoBondlookup
constexpr int currentRDKitJSONVersion
static const std::map< unsigned int, Bond::BondType > bolookup
static const std::map< Bond::BondStereo, std::string > inv_stereoBondlookup
static const std::map< std::string, StereoGroupType > stereoGrouplookup