smiles.h File Reference

#include "nuri/core/molecule.h"
#include "nuri/fmt/base.h"

Include dependency graph for smiles.h:

Go to the source code of this file.

Classes
class	nuri::SmilesReader
class	nuri::SmilesReaderFactory

Namespaces
namespace	nuri

Functions
Molecule	nuri::read_smiles (const std::vector< std::string > &smi_block)
	Read a single SMILES string and return a molecule.
bool	nuri::write_smiles (std::string &out, const Molecule &mol, bool canonical=false)