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

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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