Index _ | A | B | C | D | E | F | G | H | I | K | M | N | P | R | S | T | V | W | X | Z _ __all__ (in module automol) (in module automol.element) (in module automol.graph) (in module automol.qc) (in module automol.rd) (in module automol.types) __getattr__() (automol.graph.core._CustomBaseModelMeta method) __version__ (in module automol) _bond_types() (in module automol.graph.ts) _bonds_by_type() (in module automol.graph.ts) _coordinates_validator() (in module automol.types.pydantic) _CustomBaseModelMeta (class in automol.graph.core) _float_array_serializer() (in module automol.types.pydantic) _float_array_validator() (in module automol.types.pydantic) _iterate_bond_sets() (in module automol.graph.ts) _iterate_break_bond_sets() (in module automol.graph.ts) _iterate_reverse_isomorphisms_with_distinct_bond_changes() (in module automol.graph.ts) _load_elements() (in module automol.element.core) A A (automol.element.core.Element attribute) add_atom_numbers() (in module automol.rd.mol) add_coordinates() (in module automol.rd.mol) add_geometry() (automol.view.View method) add_inertia_axes() (automol.view.View method) add_vector() (automol.view.View method) add_vectors() (automol.view.View method) add_xyz_axes() (automol.view.View method) all_from_reactants_and_products() (in module automol.graph.ts) all_from_reactants_and_products_with_mappings() (in module automol.graph.ts) Atom (class in automol.graph.core) atom_type (automol.graph.core.Graph attribute) atomic_numbers (automol.geom.Geometry property) AtomT (in module automol.graph.core) automol module automol.element module automol.element.core module automol.geom module automol.graph module automol.graph.core module automol.graph.ts module automol.qc module automol.qc.structure module automol.rd module automol.rd.mol module automol.types module automol.types.core module automol.types.pydantic module automol.view module B Bond (class in automol.graph.core) bond_changes() (in module automol.graph.ts) bond_type (automol.graph.core.Graph attribute) BondKey (in module automol.graph.ts) BondT (in module automol.graph.core) BondType (in module automol.graph.ts) BROKEN (automol.graph.ts.Change attribute) BROKEN_BOND (in module automol.graph.ts) broken_bonds() (in module automol.graph.ts) C center_of_mass() (in module automol.geom) change (automol.graph.ts.TransBond attribute) Change (class in automol.graph.ts) CHAR (in module automol.geom) charge (automol.geom.Geometry attribute) charge() (in module automol.rd.mol) concat() (in module automol.geom) coordinates (automol.geom.Geometry attribute) coordinates() (in module automol.rd.mol) CoordinatesField (in module automol.types.pydantic) CustomBaseModel (class in automol.graph.core) D DEGREES_TO_RADIANS (in module automol.geom) dihedral_angle() (in module automol.geom) distance_matrix() (in module automol.geom) E Element (class in automol.element.core) ELEMENT_BY_NUMBER (in module automol.element.core) ELEMENT_BY_SYMBOL (in module automol.element.core) F FLEETING (automol.graph.ts.Change attribute) FloatArray (in module automol.types.core) FloatArrayField (in module automol.types.pydantic) FORMED (automol.graph.ts.Change attribute) FORMED_BOND (in module automol.graph.ts) formed_bonds() (in module automol.graph.ts) from_bond_changes() (in module automol.graph.ts) from_geometry() (in module automol.qc.structure) from_inchi() (in module automol.graph.core) (in module automol.rd.mol) from_key() (in module automol.element.core) from_rdkit_mol() (in module automol.geom) (in module automol.graph.core) from_smiles() (in module automol.geom) (in module automol.graph.core) (in module automol.rd.mol) from_xyz_block() (in module automol.geom) (in module automol.rd.mol) G Geometry (class in automol.geom) geometry() (in module automol.qc.structure) geometry_hash() (in module automol.geom) Graph (class in automol.graph.core) H has_coordinates() (in module automol.rd.mol) hash (automol.geom.Geometry attribute) I inchi() (in module automol.geom) (in module automol.graph.core) (in module automol.rd.mol) inertia_axes() (in module automol.geom) inertia_moments() (in module automol.geom) inertia_tensor() (in module automol.geom) is_isomorphic() (in module automol.graph.core) (in module automol.graph.ts) is_similar() (in module automol.geom) isomorphism() (in module automol.graph.core) isomorphisms() (in module automol.graph.core) K kabsch() (in module automol.geom) M mass (automol.element.core.Element attribute) mass() (in module automol.element.core) mass_number() (in module automol.element.core) masses (automol.geom.Geometry property) model_config (automol.geom.Geometry attribute) module automol automol.element automol.element.core automol.geom automol.graph automol.graph.core automol.graph.ts automol.qc automol.qc.structure automol.rd automol.rd.mol automol.types automol.types.core automol.types.pydantic automol.view N number() (in module automol.element.core) P populate_hash() (automol.geom.Geometry method) products_graph() (in module automol.graph.ts) R RADIANS_TO_DEGREES (in module automol.geom) rdkit_mol() (in module automol.geom) (in module automol.graph.core) rdkit_mol_with_index_map() (in module automol.graph.core) reactants_graph() (in module automol.graph.ts) read_xyz_file() (in module automol.geom) reflect() (in module automol.geom) remove_bonds() (in module automol.graph.core) reverse() (in module automol.graph.ts) rotate() (in module automol.geom) rotation_to_inertia_axes() (in module automol.geom) rotational_analysis() (in module automol.geom) S set_distance() (in module automol.geom) smiles() (in module automol.rd.mol) spin (automol.geom.Geometry attribute) spin() (in module automol.rd.mol) symbol (automol.element.core.Element attribute) (automol.graph.core.Atom attribute) SYMBOL (in module automol.geom) symbol() (in module automol.element.core) symbols (automol.geom.Geometry attribute) symbols() (in module automol.rd.mol) T to_eckart_frame() (in module automol.geom) to_rdkit_atom() (automol.graph.core.Atom method) to_rdkit_bond_type() (automol.graph.core.Bond method) (automol.graph.ts.TransBond method) TransBond (class in automol.graph.ts) translate() (in module automol.geom) V validate() (automol.graph.core.Graph method) View (class in automol.view) view() (in module automol.geom) W write_xyz_file() (in module automol.geom) X xyz_block() (in module automol.geom) XYZ_LINE (in module automol.geom) Z Z (automol.element.core.Element attribute)