guess.h File Reference

#include <absl/base/attributes.h>
#include "nuri/core/molecule.h"

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Namespaces
namespace	nuri

Functions
ABSL_MUST_USE_RESULT bool	nuri::guess_everything (MoleculeMutator &mut, int conf=0, double threshold=kDefaultThreshold)
	Guess bonds, types of atoms, and number of hydrogens of a molecule.
void	nuri::guess_connectivity (MoleculeMutator &mut, int conf=0, double threshold=kDefaultThreshold)
	Guess connectivity information of a molecule.
ABSL_MUST_USE_RESULT bool	nuri::guess_all_types (Molecule &mol, int conf=0)
	Guess types of atoms and bonds, and number of hydrogens of a molecule.
void	nuri::guess_fcharge_2d (Molecule &mol)
	Guess formal charges of a molecule.
void	nuri::guess_hydrogens_2d (Molecule &mol)
	Guess hydrogens of a molecule.
void	nuri::guess_fcharge_hydrogens_2d (Molecule &mol)
	Guess formal charges and implicit hydrogens of a molecule.

Variables
constexpr double	nuri::kDefaultThreshold = 0.5