RDKit
Open-source cheminformatics and machine learning.
RDKit::SmilesWrite Namespace Reference

Functions

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

Function Documentation

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

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
allHsExplicit: if true, hydrogen counts will be provided for every atom.
std::string RDKit::SmilesWrite::GetBondSmiles ( const Bond bond,
int  atomToLeftIdx = -1,
bool  doKekule = false,
bool  allBondsExplicit = 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)
allBondsExplicit: if true, symbols will be included for all bonds.
bool RDKit::SmilesWrite::inOrganicSubset ( int  atomicNumber)

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