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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef RD_MOLINTERCHANGEDETAILS_H_FEB2018
12 #define RD_MOLINTERCHANGEDETAILS_H_FEB2018
16 namespace MolInterchange {
21 static const std::map<std::string, Atom::ChiralType>
chilookup = {
32 static const std::map<unsigned int, Bond::BondType>
bolookup = {
34 static const std::map<Bond::BondType, unsigned int>
inv_bolookup = {
37 static const std::map<std::string, Bond::BondStereo>
stereolookup = {
static const std::map< unsigned int, Bond::BondType > bolookup
static const int currentRDKitRepresentationVersion
static const std::map< std::string, Bond::BondStereo > stereolookup
static const std::map< Bond::BondStereo, std::string > inv_stereolookup
static const int currentChargeRepresentationVersion
@ CHI_OTHER
some unrecognized type of chirality
@ CHI_UNSPECIFIED
chirality that hasn't been specified
@ CHI_TETRAHEDRAL_CW
tetrahedral: clockwise rotation (SMILES @@)
Defines the Atom class and associated typedefs.
static const std::map< std::string, Atom::ChiralType > chilookup
static const std::map< Atom::ChiralType, std::string > inv_chilookup
@ ZERO
Zero-order bond (from.
@ CHI_TETRAHEDRAL_CCW
tetrahedral: counter-clockwise rotation (SMILES
static const std::map< Bond::BondType, unsigned int > inv_bolookup
static const int currentMolJSONVersion