RDKit::MolInterchange Namespace Reference

Classes
struct	JSONParseParameters
struct	JSONWriteParameters

Functions
RDKIT_MOLINTERCHANGE_EXPORT std::vector< boost::shared_ptr< ROMol > >	JSONDataStreamToMols (std::istream *inStream, const JSONParseParameters &params=defaultJSONParseParameters)
RDKIT_MOLINTERCHANGE_EXPORT std::vector< boost::shared_ptr< ROMol > >	JSONDataToMols (const std::string &jsonBlock, const JSONParseParameters &params=defaultJSONParseParameters)
template<typename T >
RDKIT_MOLINTERCHANGE_EXPORT std::string	MolsToJSONData (const std::vector< T > &mols, const JSONWriteParameters &params=defaultJSONWriteParameters)
template<typename T >
std::string	MolToJSONData (const T &mol, const JSONWriteParameters &params=defaultJSONWriteParameters)

Variables
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
static const std::map< Atom::ChiralType, std::string >	inv_chilookup
static const std::map< unsigned int, Bond::BondType >	bolookup
static const std::map< Bond::BondType, unsigned int >	inv_bolookup
static const std::map< std::string, Bond::BondStereo >	stereoBondlookup
static const std::map< Bond::BondStereo, std::string >	inv_stereoBondlookup
static const std::map< std::string, StereoGroupType >	stereoGrouplookup
static const std::map< StereoGroupType, std::string >	inv_stereoGrouplookup
static JSONParseParameters	defaultJSONParseParameters
static JSONWriteParameters	defaultJSONWriteParameters

Function Documentation

JSONDataStreamToMols()

RDKIT_MOLINTERCHANGE_EXPORT std::vector< boost::shared_ptr< ROMol > > RDKit::MolInterchange::JSONDataStreamToMols	(	std::istream *	inStream,
		const JSONParseParameters &	params = defaultJSONParseParameters )

Parameters

inStream	- stream containing the data
params	- parsing options

JSONDataToMols()

RDKIT_MOLINTERCHANGE_EXPORT std::vector< boost::shared_ptr< ROMol > > RDKit::MolInterchange::JSONDataToMols	(	const std::string &	jsonBlock,
		const JSONParseParameters &	params = defaultJSONParseParameters )

Parameters

jsonBlock	- string containing the mol block
params	- parsing options

MolsToJSONData()

template<typename T >

RDKIT_MOLINTERCHANGE_EXPORT std::string RDKit::MolInterchange::MolsToJSONData	(	const std::vector< T > &	mols,
		const JSONWriteParameters &	params = defaultJSONWriteParameters )

Parameters

mols	- the molecules to work with

Referenced by MolToJSONData().

MolToJSONData()

template<typename T >

std::string RDKit::MolInterchange::MolToJSONData	(	const T &	mol,
		const JSONWriteParameters &	params = defaultJSONWriteParameters )

Parameters

mol	- the molecule to work with

Definition at line 93 of file MolInterchange.h.

References MolsToJSONData(), and RDKit::rdvalue_is().

Variable Documentation

bolookup

const std::map<unsigned int, Bond::BondType> RDKit::MolInterchange::bolookup

static

Initial value:

= {
    {0, Bond::ZERO},   {1, Bond::SINGLE},    {2, Bond::DOUBLE},
    {3, Bond::TRIPLE}, {4, Bond::QUADRUPLE}, {17, Bond::DATIVE}}

Definition at line 35 of file MolInterchange/details.h.

chilookup

const std::map<std::string, Atom::ChiralType> RDKit::MolInterchange::chilookup

static

Initial value:

= {
    {"unspecified", Atom::CHI_UNSPECIFIED},
    {"cw", Atom::CHI_TETRAHEDRAL_CW},
    {"ccw", Atom::CHI_TETRAHEDRAL_CCW},
    {"other", Atom::CHI_OTHER}}

Definition at line 24 of file MolInterchange/details.h.

currentChargeRepresentationVersion

constexpr int RDKit::MolInterchange::currentChargeRepresentationVersion = 10

constexpr

Definition at line 21 of file MolInterchange/details.h.

currentMolJSONVersion

constexpr int RDKit::MolInterchange::currentMolJSONVersion = 10

constexpr

Definition at line 18 of file MolInterchange/details.h.

currentQueryRepresentationVersion

constexpr int RDKit::MolInterchange::currentQueryRepresentationVersion = 10

constexpr

Definition at line 22 of file MolInterchange/details.h.

currentRDKitJSONVersion

constexpr int RDKit::MolInterchange::currentRDKitJSONVersion = 11

constexpr

Definition at line 19 of file MolInterchange/details.h.

currentRDKitRepresentationVersion

constexpr int RDKit::MolInterchange::currentRDKitRepresentationVersion = 2

constexpr

Definition at line 20 of file MolInterchange/details.h.

defaultJSONParseParameters

JSONParseParameters RDKit::MolInterchange::defaultJSONParseParameters

static

Definition at line 52 of file MolInterchange.h.

defaultJSONWriteParameters

JSONWriteParameters RDKit::MolInterchange::defaultJSONWriteParameters

static

Definition at line 77 of file MolInterchange.h.

inv_bolookup

const std::map<Bond::BondType, unsigned int> RDKit::MolInterchange::inv_bolookup

static

Initial value:

= {
    {Bond::ZERO, 0},   {Bond::SINGLE, 1},    {Bond::DOUBLE, 2},
    {Bond::TRIPLE, 3}, {Bond::QUADRUPLE, 4}, {Bond::DATIVE, 17}}

Definition at line 38 of file MolInterchange/details.h.

inv_chilookup

const std::map<Atom::ChiralType, std::string> RDKit::MolInterchange::inv_chilookup

static

Initial value:

= {
    {Atom::CHI_UNSPECIFIED, "unspecified"},
    {Atom::CHI_TETRAHEDRAL_CW, "cw"},
    {Atom::CHI_TETRAHEDRAL_CCW, "ccw"},
    {Atom::CHI_OTHER, "other"}}

Definition at line 29 of file MolInterchange/details.h.

inv_stereoBondlookup

const std::map<Bond::BondStereo, std::string> RDKit::MolInterchange::inv_stereoBondlookup

static

Initial value:

= {
    {Bond::STEREONONE, "unspecified"}, {Bond::STEREOCIS, "cis"},
    {Bond::STEREOTRANS, "trans"},      {Bond::STEREOZ, "cis"},
    {Bond::STEREOE, "trans"},          {Bond::STEREOANY, "either"}}

Definition at line 47 of file MolInterchange/details.h.

inv_stereoGrouplookup

const std::map<StereoGroupType, std::string> RDKit::MolInterchange::inv_stereoGrouplookup

static

Initial value:

= {
    {StereoGroupType::STEREO_ABSOLUTE, "abs"},
    {StereoGroupType::STEREO_AND, "and"},
    {StereoGroupType::STEREO_OR, "or"}}

Definition at line 56 of file MolInterchange/details.h.

stereoBondlookup

const std::map<std::string, Bond::BondStereo> RDKit::MolInterchange::stereoBondlookup

static

Initial value:

= {
    {"unspecified", Bond::STEREONONE},
    {"cis", Bond::STEREOCIS},
    {"trans", Bond::STEREOTRANS},
    {"either", Bond::STEREOANY}}

Definition at line 42 of file MolInterchange/details.h.

stereoGrouplookup

const std::map<std::string, StereoGroupType> RDKit::MolInterchange::stereoGrouplookup

static

Initial value:

= {
    {"abs", StereoGroupType::STEREO_ABSOLUTE},
    {"and", StereoGroupType::STEREO_AND},
    {"or", StereoGroupType::STEREO_OR}}

Definition at line 52 of file MolInterchange/details.h.