RDCode: RDKit::SmilesWrite Namespace Reference

# RDKit::SmilesWrite Namespace Reference

## Functions
bool | inOrganicSubset (int atomicNumber)
| returns true if the atom number is in the SMILES organic subset
std::string | GetAtomSmiles (const Atom *atom, bool doKekule=false, const Bond *bondIn=0)
| returns the SMILES for an atom
std::string | GetBondSmiles (const Bond *bond, int atomToLeftIdx=-1, bool doKekule=false)
| returns the SMILES for a bond

## Function Documentation

std::string RDKit::SmilesWrite::GetAtomSmiles | ( | const Atom * | atom,
|  | bool | doKekule = `false`,
|  | const Bond * | bondIn = `0` |
| ) |  |  |

returns the SMILES for an atom

Parameters:

  | atom | : the atom to work with
  | doKekule | : we're doing kekulized smiles (e.g. don't use lower case for the atom label)
  | bondIn | : the bond we came into the atom on (used for chirality calculation

std::string RDKit::SmilesWrite::GetBondSmiles | ( | const Bond * | bond,
|  | int | atomToLeftIdx = `-1`,
|  | bool | doKekule = `false` |
| ) |  |  |

returns the SMILES for a bond

Parameters:

  | bond | : the bond to work with
  | atomToLeftIdx | : the index of the atom preceding `bond` in the SMILES
  | doKekule | : we're doing kekulized smiles (e.g. write out bond orders for aromatic bonds)

bool RDKit::SmilesWrite::inOrganicSubset | ( | int | atomicNumber | ) |

returns true if the atom number is in the SMILES organic subset