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RDKit
Open-source cheminformatics and machine learning.
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struct | JSONParseParameters |
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RDKIT_MOLINTERCHANGE_EXPORT std::vector< boost::shared_ptr< ROMol > > | JSONDataStreamToMols (std::istream *inStream, const JSONParseParameters ¶ms=defaultJSONParseParameters) |
RDKIT_MOLINTERCHANGE_EXPORT std::vector< boost::shared_ptr< ROMol > > | JSONDataToMols (const std::string &jsonBlock, const JSONParseParameters ¶ms=defaultJSONParseParameters) |
template<typename T > | |
RDKIT_MOLINTERCHANGE_EXPORT std::string | MolsToJSONData (const std::vector< T > &mols) |
template<typename T > | |
std::string | MolToJSONData (const T &mol) |
Variables | |
static const int | currentMolJSONVersion = 10 |
static const int | currentRDKitRepresentationVersion = 1 |
static const int | currentChargeRepresentationVersion = 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 > | stereolookup |
static const std::map< Bond::BondStereo, std::string > | inv_stereolookup |
static JSONParseParameters | defaultJSONParseParameters |
RDKIT_MOLINTERCHANGE_EXPORT std::vector<boost::shared_ptr<ROMol> > RDKit::MolInterchange::JSONDataStreamToMols | ( | std::istream * | inStream, |
const JSONParseParameters & | params = defaultJSONParseParameters |
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inStream | - stream containing the data |
params | - parsing options |
RDKIT_MOLINTERCHANGE_EXPORT std::vector<boost::shared_ptr<ROMol> > RDKit::MolInterchange::JSONDataToMols | ( | const std::string & | jsonBlock, |
const JSONParseParameters & | params = defaultJSONParseParameters |
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jsonBlock | - string containing the mol block |
params | - parsing options |
RDKIT_MOLINTERCHANGE_EXPORT std::string RDKit::MolInterchange::MolsToJSONData | ( | const std::vector< T > & | mols | ) |
mols | - the molecules to work with |
Referenced by MolToJSONData().
std::string RDKit::MolInterchange::MolToJSONData | ( | const T & | mol | ) |
mol | - the molecule to work with |
Definition at line 82 of file MolInterchange.h.
References MolsToJSONData().
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Definition at line 32 of file MolInterchange/details.h.
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Definition at line 21 of file MolInterchange/details.h.
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Definition at line 19 of file MolInterchange/details.h.
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Definition at line 17 of file MolInterchange/details.h.
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Definition at line 18 of file MolInterchange/details.h.
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Definition at line 49 of file MolInterchange.h.
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Definition at line 34 of file MolInterchange/details.h.
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Definition at line 26 of file MolInterchange/details.h.
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Definition at line 42 of file MolInterchange/details.h.
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Definition at line 37 of file MolInterchange/details.h.