SmilesWrite.h File Reference
`#include <RDGeneral/export.h>`
`#include <string>`
`#include <vector>`
`#include <memory>`

Go to the source code of this file.

## Namespaces

| RDKit
| Std stuff.
| RDKit::SmilesWrite

## Functions

RDKIT_SMILESPARSE_EXPORT std::string | RDKit::SmilesWrite::getCXExtensions (const ROMol &mol)
| returns the cxsmiles data for a molecule More...
RDKIT_SMILESPARSE_EXPORT bool | RDKit::SmilesWrite::inOrganicSubset (int atomicNumber)
| returns true if the atom number is in the SMILES organic subset More...
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::SmilesWrite::GetAtomSmiles (const Atom *atom, bool doKekule=false, const Bond *bondIn=0, bool allHsExplicit=false, bool isomericSmiles=true)
| returns the SMILES for an atom More...
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::SmilesWrite::GetBondSmiles (const Bond *bond, int atomToLeftIdx=-1, bool doKekule=false, bool allBondsExplicit=false)
| returns the SMILES for a bond More...
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::MolToSmiles (const ROMol &mol, bool doIsomericSmiles=true, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false, bool allHsExplicit=false, bool doRandom=false)
| returns canonical SMILES for a molecule More...

RDKIT_SMILESPARSE_EXPORT std::string

RDKit::MolFragmentToSmiles (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=0, const std::vector< std::string > *atomSymbols=0, const std::vector< std::string > *bondSymbols=0, bool doIsomericSmiles=true, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false, bool allHsExplicit=false)

| returns canonical SMILES for part of a molecule More...
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::MolToCXSmiles (const ROMol &mol, bool doIsomericSmiles=true, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false, bool allHsExplicit=false, bool doRandom=false)
| returns canonical CXSMILES for a molecule More...

RDKIT_SMILESPARSE_EXPORT std::string

RDKit::MolFragmentToCXSmiles (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=0, const std::vector< std::string > *atomSymbols=0, const std::vector< std::string > *bondSymbols=0, bool doIsomericSmiles=true, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false, bool allHsExplicit=false)

| returns canonical CXSMILES for part of a molecule More...