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
Enumerations
enum	RDKit::Mol2Type { RDKit::CORINA = 0 }
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, bool kekulize=true)
void	RDKit::MolToMolFile (const ROMol &mol, std::string fName, bool includeStereo=true, int confId=-1, bool kekulize=true)
RWMol *	RDKit::TPLDataStreamToMol (std::istream *inStream, unsigned int &line, bool sanitize=true, bool skipFirstConf=false)
	translate TPL data (BioCad format) into a multi-conf molecule
RWMol *	RDKit::TPLFileToMol (std::string fName, bool sanitize=true, bool skipFirstConf=false)
	construct a multi-conf molecule from a TPL (BioCad format) file
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)
RWMol *	RDKit::Mol2FileToMol (std::string fName, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA)
RWMol *	RDKit::Mol2DataStreamToMol (std::istream *inStream, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA)
RWMol *	RDKit::Mol2DataStreamToMol (std::istream &inStream, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA)
RWMol *	RDKit::Mol2BlockToMol (const std::string &molBlock, bool sanitize=true, bool removeHs=true, Mol2Type variant=CORINA)
Variables
const int	RDKit::MOLFILE_MAXLINE = 256