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

GetAtomSmiles()

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.

GetBondSmiles()

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.

inOrganicSubset()

bool RDKit::SmilesWrite::inOrganicSubset

(

int

atomicNumber

)

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