FileParsers.h File Reference

#include <RDGeneral/types.h>
#include <GraphMol/RDKitBase.h>
#include <string>
#include <iostream>
#include <vector>
#include <exception>
#include <boost/shared_ptr.hpp>

Go to the source code of this file.

Namespaces
namespace	RDKit
Typedefs
typedef std::vector < RWMOL_SPTR >	RDKit::RWMOL_SPTR_VECT
Functions
std::string	RDKit::strip (const std::string &orig)
RWMol *	RDKit::MolDataStreamToMol (std::istream *inStream, unsigned int &line, bool sanitize=true, bool removeHs=true)
RWMol *	RDKit::MolDataStreamToMol (std::istream &inStream, unsigned int &line, bool sanitize=true, bool removeHs=true)
RWMol *	RDKit::MolBlockToMol (const std::string &molBlock, bool sanitize=true, bool removeHs=true)
RWMol *	RDKit::MolFileToMol (std::string fName, bool sanitize=true, bool removeHs=true)
std::string	RDKit::MolToMolBlock (const ROMol &mol, bool includeStereo=true, int confId=-1)
void	RDKit::MolToMolFile (const ROMol &mol, std::string fName, bool includeStereo=true, int confId=-1)
RWMol *	RDKit::TPLDataStreamToMol (std::istream *inStream, unsigned int &line, bool sanitize=true, bool skipFirstConf=false)
RWMol *	RDKit::TPLFileToMol (std::string fName, bool sanitize=true, bool skipFirstConf=false)
std::string	RDKit::MolToTPLText (const ROMol &mol, std::string partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false)
void	RDKit::MolToTPLFile (const ROMol &mol, std::string fName, std::string partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false)
Variables
const int	RDKit::MOLFILE_MAXLINE = 256

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