gemmi::ChemComp struct
#include <gemmi/chemcomp.hpp>

Contents

Public types

struct Atom

Public functions

auto find_atom(const std::string& atom_id) -> std::vector<Atom>::iterator
auto find_atom(const std::string& atom_id) const -> std::vector<Atom>::const_iterator
auto get_atom_index(const std::string& atom_id) const -> int
auto get_atom(const std::string& atom_id) const -> const Atom&
void remove_nonmatching_restraints()
auto remove_hydrogens() -> ChemComp&

Public variables

std::string name
std::string group
std::vector<Atom> atoms
Restraints rt