nuri::Molecule Member List

This is the complete list of members for nuri::Molecule, including all inherited members.

add_hydrogens(bool update_confs=true, bool optimize=true)	nuri::Molecule
add_prop(KT &&key, VT &&val)	nuri::Molecule	inline
Atom typedef	nuri::Molecule
atom(int atom_idx)	nuri::Molecule	inline
atom(int atom_idx) const	nuri::Molecule	inline
atom_begin()	nuri::Molecule	inline
atom_begin() const	nuri::Molecule	inline
atom_end()	nuri::Molecule	inline
atom_end() const	nuri::Molecule	inline
atom_iterator typedef	nuri::Molecule
atom_substructure(internal::IndexSet &&atoms, SubstructCategory cat=SubstructCategory::kUnknown)	nuri::Molecule	inline
atom_substructure(internal::IndexSet &&atoms, SubstructCategory cat=SubstructCategory::kUnknown) const	nuri::Molecule	inline
begin()	nuri::Molecule	inline
begin() const	nuri::Molecule	inline
Bond typedef	nuri::Molecule
bond(int bond_idx)	nuri::Molecule	inline
bond(int bond_idx) const	nuri::Molecule	inline
bond_begin()	nuri::Molecule	inline
bond_begin() const	nuri::Molecule	inline
bond_empty() const	nuri::Molecule	inline
bond_end()	nuri::Molecule	inline
bond_end() const	nuri::Molecule	inline
bond_iterator typedef	nuri::Molecule
bond_lengths(int conf=0) const	nuri::Molecule
bond_substructure(internal::IndexSet &&bonds, SubstructCategory cat=SubstructCategory::kUnknown) noexcept	nuri::Molecule	inline
bond_substructure(internal::IndexSet &&bonds, SubstructCategory cat=SubstructCategory::kUnknown) const	nuri::Molecule	inline
bonds()	nuri::Molecule	inline
bonds() const	nuri::Molecule	inline
cbonds() const	nuri::Molecule	inline
clear() noexcept	nuri::Molecule
clear_atoms() noexcept	nuri::Molecule
clear_bonds() noexcept	nuri::Molecule
confs()	nuri::Molecule	inline
confs() const	nuri::Molecule	inline
const_atom_iterator typedef	nuri::Molecule
const_bond_iterator typedef	nuri::Molecule
const_iterator typedef	nuri::Molecule
const_neighbor_iterator typedef	nuri::Molecule
count_heavy_atoms() const	nuri::Molecule	inline
count_heavy_bonds() const	nuri::Molecule	inline
distance(int src, int dst, int conf=0) const	nuri::Molecule	inline
distance(Bond bond, int conf=0) const	nuri::Molecule	inline
distsq(int src, int dst, int conf=0) const	nuri::Molecule
distsq(Bond bond, int conf=0) const	nuri::Molecule	inline
empty() const	nuri::Molecule	inline
end()	nuri::Molecule	inline
end() const	nuri::Molecule	inline
erase_hydrogens()	nuri::Molecule
find_bond(int src, int dst)	nuri::Molecule	inline
find_bond(int src, int dst) const	nuri::Molecule	inline
find_bond(Atom src, Atom dst)	nuri::Molecule	inline
find_bond(Atom src, Atom dst) const	nuri::Molecule	inline
find_neighbor(int src, int dst)	nuri::Molecule	inline
find_neighbor(int src, int dst) const	nuri::Molecule	inline
find_neighbor(Atom src, Atom dst)	nuri::Molecule	inline
find_neighbor(Atom src, Atom dst) const	nuri::Molecule	inline
GraphType typedef	nuri::Molecule
is_3d() const	nuri::Molecule	inline
iterator typedef	nuri::Molecule
merge(const MoleculeLike &other)	nuri::Molecule	inline
Molecule() noexcept=default	nuri::Molecule
Molecule(const Molecule &other) noexcept	nuri::Molecule
Molecule(Molecule &&other) noexcept	nuri::Molecule
Molecule(Iterator begin, Iterator end)	nuri::Molecule
MoleculeMutator	nuri::Molecule
MutableAtom typedef	nuri::Molecule
MutableBond typedef	nuri::Molecule
MutableNeighbor typedef	nuri::Molecule
mutator()	nuri::Molecule	inline
name()	nuri::Molecule	inline
name() const	nuri::Molecule	inline
Neighbor typedef	nuri::Molecule
neighbor_begin(int atom_idx)	nuri::Molecule	inline
neighbor_begin(int atom_idx) const	nuri::Molecule	inline
neighbor_end(int atom_idx)	nuri::Molecule	inline
neighbor_end(int atom_idx) const	nuri::Molecule	inline
neighbor_iterator typedef	nuri::Molecule
num_atoms() const	nuri::Molecule	inline
num_bonds() const	nuri::Molecule	inline
num_fragments() const	nuri::Molecule	inline
num_neighbors(int atom) const	nuri::Molecule	inline
num_sssr() const	nuri::Molecule	inline
operator=(const Molecule &other) noexcept	nuri::Molecule
operator=(Molecule &&other) noexcept	nuri::Molecule
operator[](int atom_idx)	nuri::Molecule	inline
operator[](int atom_idx) const	nuri::Molecule	inline
props()	nuri::Molecule	inline
props() const	nuri::Molecule	inline
raw_graph() const	nuri::Molecule	inline
reserve(int num_atoms)	nuri::Molecule	inline
reserve_bonds(int num_bonds)	nuri::Molecule	inline
ring_groups() const	nuri::Molecule	inline
rotate_bond(int ref_atom, int pivot_atom, double angle)	nuri::Molecule
rotate_bond(int bid, double angle)	nuri::Molecule
rotate_bond_conf(int i, int ref_atom, int pivot_atom, double angle)	nuri::Molecule
rotate_bond_conf(int i, int bid, double angle)	nuri::Molecule
size() const	nuri::Molecule	inline
substructure(SubstructCategory cat=SubstructCategory::kUnknown)	nuri::Molecule	inline
substructure(internal::IndexSet &&atoms, internal::IndexSet &&bonds, SubstructCategory cat=SubstructCategory::kUnknown)	nuri::Molecule	inline
substructure(SubstructCategory cat=SubstructCategory::kUnknown) const	nuri::Molecule	inline
substructure(internal::IndexSet &&atoms, internal::IndexSet &&bonds, SubstructCategory cat=SubstructCategory::kUnknown) const	nuri::Molecule	inline
substructures()	nuri::Molecule	inline
substructures() const	nuri::Molecule	inline
transform(const Eigen::Isometry3d &trans)	nuri::Molecule	inline
transform(int i, const Eigen::Isometry3d &trans)	nuri::Molecule	inline
update_topology()	nuri::Molecule
~Molecule() noexcept=default	nuri::Molecule