SmilesWrite.h File Reference

#include <string>
#include <vector>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
namespace	RDKit::SmilesWrite
Functions
bool	RDKit::SmilesWrite::inOrganicSubset (int atomicNumber)
	returns true if the atom number is in the SMILES organic subset
std::string	RDKit::SmilesWrite::GetAtomSmiles (const Atom *atom, bool doKekule=false, const Bond *bondIn=0)
	returns the SMILES for an atom
std::string	RDKit::SmilesWrite::GetBondSmiles (const Bond *bond, int atomToLeftIdx=-1, bool doKekule=false, bool allBondsExplicit=false)
	returns the SMILES for a bond
std::string	RDKit::MolToSmiles (const ROMol &mol, bool doIsomericSmiles=false, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false)
	returns canonical SMILES for a molecule
std::string	RDKit::MolFragmentToSmiles (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=0, const std::vector< std::string > *atomSymbols=0, const std::vector< std::string > *bondSymbols=0, bool doIsomericSmiles=false, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false)
	returns canonical SMILES for part of a molecule