chemcoord
Cartesian
Chemical Methods
~Cartesian.__init__ ~Cartesian.get_bonds ~Cartesian.restrict_bond_dict ~Cartesian.get_fragment ~Cartesian.fragmentate ~Cartesian.get_without ~Cartesian.add_data ~Cartesian.get_total_mass ~Cartesian.get_electron_number ~Cartesian.get_coordination_sphere ~Cartesian.partition_chem_env
Manipulate
~Cartesian.cut_cuboid ~Cartesian.cut_sphere ~Cartesian.basistransform ~Cartesian.align ~Cartesian.reindex_similar ~Cartesian.change_numbering ~Cartesian.subs
Geometry
~Cartesian.get_bond_lengths ~Cartesian.get_angle_degrees ~Cartesian.get_dihedral_degrees ~Cartesian.get_barycenter ~Cartesian.get_inertia ~Cartesian.get_centroid ~Cartesian.get_distance_to ~Cartesian.get_shortest_distance
Conversion to internal coordinates
~Cartesian.get_zmat ~Cartesian.get_grad_zmat ~Cartesian.get_construction_table ~Cartesian.check_dihedral ~Cartesian.correct_dihedral ~Cartesian.check_absolute_refs ~Cartesian.correct_absolute_refs ~Cartesian.to_zmat
Symmetry
~Cartesian.get_pointgroup ~Cartesian.get_equivalent_atoms ~Cartesian.symmetrize ~Cartesian.get_asymmetric_unit
IO
~Cartesian.to_xyz ~Cartesian.write_xyz ~Cartesian.read_xyz ~Cartesian.to_cjson ~Cartesian.read_cjson ~Cartesian.view ~Cartesian.to_string ~Cartesian.to_latex ~Cartesian.get_pymatgen_molecule ~Cartesian.from_pymatgen_molecule ~Cartesian.get_ase_atoms ~Cartesian.from_ase_atoms
Pandas DataFrame Wrapper
~Cartesian.copy ~Cartesian.index ~Cartesian.columns ~Cartesian.replace ~Cartesian.sort_index ~Cartesian.set_index ~Cartesian.append ~Cartesian.insert ~Cartesian.sort_values ~Cartesian.loc ~Cartesian.iloc
Advanced methods
~Cartesian._divide_et_impera ~Cartesian._preserve_bonds
Attributes
~Cartesian.columns ~Cartesian.index