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

Go to the source code of this file.

## Classes

struct | RDKit::SmilesWriteParams

## Namespaces

| RDKit
| Std stuff.
| RDKit::SmilesWrite

## Enumerations

enum

RDKit::SmilesWrite::CXSmilesFields : uint32_t {
RDKit::SmilesWrite::CX_NONE = 0 , RDKit::SmilesWrite::CX_ATOM_LABELS = 1 << 0 , RDKit::SmilesWrite::CX_MOLFILE_VALUES = 1 << 1 , RDKit::SmilesWrite::CX_COORDS = 1 << 2 ,
RDKit::SmilesWrite::CX_RADICALS = 1 << 3 , RDKit::SmilesWrite::CX_ATOM_PROPS = 1 << 4 , RDKit::SmilesWrite::CX_LINKNODES = 1 << 5 , RDKit::SmilesWrite::CX_ENHANCEDSTEREO = 1 << 6 ,
RDKit::SmilesWrite::CX_SGROUPS = 1 << 7 , RDKit::SmilesWrite::CX_POLYMER = 1 << 8 , RDKit::SmilesWrite::CX_ALL = std::numeric_limits<std::int32_t>::max()
}

## Functions

RDKIT_SMILESPARSE_EXPORT std::string | RDKit::SmilesWrite::getCXExtensions (const ROMol &mol, std::uint32_t flags=CXSmilesFields::CX_ALL)
| 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=nullptr, 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, const SmilesWriteParams &params)
| returns canonical SMILES for a molecule More...
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::vector< std::string > | RDKit::MolToRandomSmilesVect (const ROMol &mol, unsigned int numSmiles, unsigned int randomSeed=0, bool doIsomericSmiles=true, bool doKekule=false, bool allBondsExplicit=false, bool allHsExplicit=false)
| returns a vector of random SMILES for a molecule (may contain duplicates) More...
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::MolFragmentToSmiles (const ROMol &mol, const SmilesWriteParams &params, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, const std::vector< std::string > *atomSymbols=nullptr, const std::vector< std::string > *bondSymbols=nullptr)
| returns canonical SMILES for part of a molecule More...
std::string | RDKit::MolFragmentToSmiles (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, const std::vector< std::string > *atomSymbols=nullptr, const std::vector< std::string > *bondSymbols=nullptr, 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, const SmilesWriteParams &ps, std::uint32_t flags=SmilesWrite::CXSmilesFields::CX_ALL)
| returns canonical CXSMILES for a molecule More...
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 SmilesWriteParams &params, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, const std::vector< std::string > *atomSymbols=nullptr, const std::vector< std::string > *bondSymbols=nullptr)
| returns canonical CXSMILES for part of a molecule More...

std::string

RDKit::MolFragmentToCXSmiles (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, const std::vector< std::string > *atomSymbols=nullptr, const std::vector< std::string > *bondSymbols=nullptr, 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...