#include <RDGeneral/export.h>
#include <RDGeneral/types.h>
#include <GraphMol/RDKitBase.h>
#include <string>
#include <iostream>

Go to the source code of this file.

Classes
struct	RDKit::MolWriterParams

Namespaces
namespace	RDKit
	Std stuff.

Functions
RDKIT_FILEPARSERS_EXPORT std::string	RDKit::MolToMolBlock (const ROMol &mol, const MolWriterParams &params, int confId=-1)

std::string	RDKit::MolToMolBlock (const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true, bool forceV3000=false)

std::string	RDKit::MolToV3KMolBlock (const ROMol &mol, const MolWriterParams &params, int confId=-1)

std::string	RDKit::MolToV3KMolBlock (const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true)

RDKIT_FILEPARSERS_EXPORT std::string	RDKit::MolToV2KMolBlock (const ROMol &mol, const MolWriterParams &params=MolWriterParams(), int confId=-1)

RDKIT_FILEPARSERS_EXPORT void	RDKit::MolToMolFile (const ROMol &mol, const std::string &fName, const MolWriterParams &params, int confId=-1)

void	RDKit::MolToMolFile (const ROMol &mol, const std::string &fName, bool includeStereo=true, int confId=-1, bool kekulize=true, bool forceV3000=false)

void	RDKit::MolToV3KMolFile (const ROMol &mol, const std::string &fName, const MolWriterParams &params, int confId=-1)

void	RDKit::MolToV3KMolFile (const ROMol &mol, const std::string &fName, bool includeStereo=true, int confId=-1, bool kekulize=true)

RDKIT_FILEPARSERS_EXPORT std::string	RDKit::MolToCMLBlock (const ROMol &mol, int confId=-1, bool kekulize=true)

RDKIT_FILEPARSERS_EXPORT void	RDKit::MolToCMLFile (const ROMol &mol, const std::string &fName, int confId=-1, bool kekulize=true)

RDKIT_FILEPARSERS_EXPORT std::string	RDKit::MolToXYZBlock (const ROMol &mol, int confId=-1, unsigned int precision=6)

RDKIT_FILEPARSERS_EXPORT void	RDKit::MolToXYZFile (const ROMol &mol, const std::string &fName, int confId=-1, unsigned int precision=6)

RDKIT_FILEPARSERS_EXPORT std::string	RDKit::MolToTPLText (const ROMol &mol, const std::string &partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false)

RDKIT_FILEPARSERS_EXPORT void	RDKit::MolToTPLFile (const ROMol &mol, const std::string &fName, const std::string &partialChargeProp="_GasteigerCharge", bool writeFirstConfTwice=false)

RDKIT_FILEPARSERS_EXPORT std::string	RDKit::MolToPDBBlock (const ROMol &mol, int confId=-1, unsigned int flavor=0)

RDKIT_FILEPARSERS_EXPORT void	RDKit::MolToPDBFile (const ROMol &mol, const std::string &fname, int confId=-1, unsigned int flavor=0)

Classes

Namespaces

Functions