molecule.h File Reference

#include <array>
#include <occ/core/atom.h>
#include <occ/core/element.h>
#include <occ/core/linear_algebra.h>
#include <tuple>

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Classes
class	occ::core::Molecule
	Storage class for relevant information of a Molecule. More...

Namespaces
namespace	occ
namespace	occ::core
	fundamental functionality for linear algebra, utilities, molecules and more

Functions
void	occ::core::label_molecules_by_chemical_formula (std::vector< occ::core::Molecule > &molecules)