Loading...
Searching...
No Matches
FileWriters.h File Reference
`#include <RDGeneral/export.h>`
`#include <RDGeneral/types.h>`
`#include <GraphMol/RDKitBase.h>`
`#include <string>`

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)