RDKit
Open-source cheminformatics and machine learning.
MolInterchange.h File Reference

Contains the public API for the convertors to/from the commonchem interchange format. More...

#include <RDGeneral/export.h>
#include <string>
#include <iostream>
#include <vector>
#include <boost/shared_ptr.hpp>

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Classes

struct  RDKit::MolInterchange::JSONParseParameters
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::MolInterchange
 

Functions

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

Variables

static JSONParseParameters RDKit::MolInterchange::defaultJSONParseParameters
 

Detailed Description

Contains the public API for the convertors to/from the commonchem interchange format.

Note that this should be considered beta and that the format and API will very likely change in future releases.

More information about CommonChem is available here: https://github.com/mcs07/CommonChem

Definition in file MolInterchange.h.