################## List of features ################## After initializing BONAFIDE, it is possible to get **lists of the available features** with the :meth:`list_atom_features() ` and :meth:`list_bond_features() ` methods. When no additional parameters are specified, the full list of atom and bond features, respectively, are returned. It is possible to **filter** the lists by column values, *e.g.*, by specifying ``dimensionality="2D"`` or ``origin="alfabet"``. An arbitrary amount of these additional parameters can be simultaneously given for filtering. The **feature index** given in the ``INDEX`` column is used to request the calculation of this particular feature (see :doc:`features`). .. code:: python >>> from bonafide import AtomBondFeaturizer >>> f = AtomBondFeaturizer() >>> # List all available atom features >>> f.list_atom_features() ... >>> # List bond features from ALFABET >>> f.list_bond_features(origin="alfabet") ********************************* Full list of available features ********************************* Below is a list of **all available features** available in BONAFIDE. The individual columns are: - **INDEX**: Feature index used to request the calculation of this particular feature. - **Feature name**: Name of the feature. - **Origin**: The name of the program that calculates the feature. - **Feature type**: Whether the feature is an "atom" or "bond" feature. - **Dimensionality**: Whether the feature can be calculated with a "2D" representation of the molecule or requires a "3D" structure (see :doc:`input`). - **Data type**: The data type of the feature value (``int``, ``float``, ``str``, or ``bool``). Features that are not represented by a single value (*e.g.*, atom-rooted fingerprints) have the data type ``str`` with the individual values being comma-separated. - **Requires electronic structure data**: Whether the feature requires electronic structure data. - **Requires bond data**: Whether the feature requires the chemical bonds of the molecule to be defined. - **Requires charge**: Whether the feature requires the molecular charge to be set. - **Requires multiplicity**: Whether the feature requires the spin multiplicity to be set. - **Configuration settings path**: The path to the configuration settings of the feature (see :doc:`config_settings`). .. csv-table:: :header: INDEX,Feature name,Origin,Feature type,Dimensionality,Data type,Requires electronic structure data,Requires bond data,Requires charge,Requires multiplicity,Configuration settings path :class: sphinx-datatable 0,bond_dissociation_energy,alfabet,bond,2D,float,False,True,False,False,alfabet 1,bond_dissociation_free_energy,alfabet,bond,2D,float,False,True,False,False,alfabet 2,atoms_beyond_x_bonds,bonafide,atom,2D,str,False,True,False,False,bonafide.distance 3,atoms_within_x_bonds,bonafide,atom,2D,str,False,True,False,False,bonafide.distance 4,atoms_x_bonds_away,bonafide,atom,2D,str,False,True,False,False,bonafide.distance 5,autocorrelation_abs_difference,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 6,autocorrelation_difference,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 7,autocorrelation_mean,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 8,autocorrelation_product,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 9,autocorrelation_scaled_abs_difference,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 10,autocorrelation_scaled_difference,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 11,autocorrelation_scaled_mean,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 12,autocorrelation_scaled_product,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 13,autocorrelation_scaled_sum,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 14,autocorrelation_sum,bonafide,atom,2D,str,False,True,False,False,bonafide.autocorrelation 15,bonds_beyond_x_bonds,bonafide,atom,2D,str,False,True,False,False,bonafide.distance 16,bonds_within_x_bonds,bonafide,atom,2D,str,False,True,False,False,bonafide.distance 17,constant_feature,bonafide,atom,2D,str,False,False,False,False,bonafide.constant 18,distance_to_all_atoms_max,bonafide,atom,2D,int,False,True,False,False,bonafide.distance 19,distance_to_all_atoms_mean,bonafide,atom,2D,float,False,True,False,False,bonafide.distance 20,distance_to_all_bonds_max,bonafide,atom,2D,int,False,True,False,False,bonafide.distance 21,distance_to_all_bonds_mean,bonafide,atom,2D,float,False,True,False,False,bonafide.distance 22,fraction_atoms_beyond_x_bonds,bonafide,atom,2D,float,False,True,False,False,bonafide.distance 23,fraction_atoms_within_x_bonds,bonafide,atom,2D,float,False,True,False,False,bonafide.distance 24,fraction_atoms_x_bonds_away,bonafide,atom,2D,float,False,True,False,False,bonafide.distance 25,fraction_bonds_beyond_x_bonds,bonafide,atom,2D,float,False,True,False,False,bonafide.distance 26,fraction_bonds_within_x_bonds,bonafide,atom,2D,float,False,True,False,False,bonafide.distance 27,functional_group_match,bonafide,atom,2D,str,False,True,False,False,bonafide.functional_group 28,is_bridgehead,bonafide,atom,2D,bool,False,True,False,False,bonafide.misc 29,is_spiro,bonafide,atom,2D,bool,False,True,False,False,bonafide.misc 30,is_symmetric_to,bonafide,atom,2D,str,False,True,False,False,bonafide.symmetry 31,n_atoms_beyond_x_bonds,bonafide,atom,2D,int,False,True,False,False,bonafide.distance 32,n_atoms_within_x_bonds,bonafide,atom,2D,int,False,True,False,False,bonafide.distance 33,n_atoms_x_bonds_away,bonafide,atom,2D,int,False,True,False,False,bonafide.distance 34,n_bonds_beyond_x_bonds,bonafide,atom,2D,int,False,True,False,False,bonafide.distance 35,n_bonds_within_x_bonds,bonafide,atom,2D,int,False,True,False,False,bonafide.distance 36,oxidation_state,bonafide,atom,2D,int,False,True,False,False,bonafide.oxidation_state 37,atoms_beyond_x_bonds,bonafide,bond,2D,str,False,True,False,False,bonafide.distance 38,atoms_within_x_bonds,bonafide,bond,2D,str,False,True,False,False,bonafide.distance 39,atoms_x_bonds_away,bonafide,bond,2D,str,False,True,False,False,bonafide.distance 40,bonds_beyond_x_bonds,bonafide,bond,2D,str,False,True,False,False,bonafide.distance 41,bonds_within_x_bonds,bonafide,bond,2D,str,False,True,False,False,bonafide.distance 42,constant_feature,bonafide,bond,2D,str,False,True,False,False,bonafide.constant 43,distance_to_all_atoms_max,bonafide,bond,2D,int,False,True,False,False,bonafide.distance 44,distance_to_all_atoms_mean,bonafide,bond,2D,float,False,True,False,False,bonafide.distance 45,distance_to_all_bonds_max,bonafide,bond,2D,int,False,True,False,False,bonafide.distance 46,distance_to_all_bonds_mean,bonafide,bond,2D,float,False,True,False,False,bonafide.distance 47,fraction_atoms_beyond_x_bonds,bonafide,bond,2D,float,False,True,False,False,bonafide.distance 48,fraction_atoms_within_x_bonds,bonafide,bond,2D,float,False,True,False,False,bonafide.distance 49,fraction_atoms_x_bonds_away,bonafide,bond,2D,float,False,True,False,False,bonafide.distance 50,fraction_bonds_beyond_x_bonds,bonafide,bond,2D,float,False,True,False,False,bonafide.distance 51,fraction_bonds_within_x_bonds,bonafide,bond,2D,float,False,True,False,False,bonafide.distance 52,is_symmetric_to,bonafide,bond,2D,str,False,True,False,False,bonafide.symmetry 53,n_atoms_beyond_x_bonds,bonafide,bond,2D,int,False,True,False,False,bonafide.distance 54,n_atoms_within_x_bonds,bonafide,bond,2D,int,False,True,False,False,bonafide.distance 55,n_atoms_x_bonds_away,bonafide,bond,2D,int,False,True,False,False,bonafide.distance 56,n_bonds_beyond_x_bonds,bonafide,bond,2D,int,False,True,False,False,bonafide.distance 57,n_bonds_within_x_bonds,bonafide,bond,2D,int,False,True,False,False,bonafide.distance 58,atoms_beyond_x_angstrom,bonafide,atom,3D,str,False,False,False,False,bonafide.distance 59,atoms_within_x_angstrom,bonafide,atom,3D,str,False,False,False,False,bonafide.distance 60,bonds_beyond_x_angstrom,bonafide,atom,3D,str,False,True,False,False,bonafide.distance 61,bonds_within_x_angstrom,bonafide,atom,3D,str,False,True,False,False,bonafide.distance 62,distance_to_all_atoms_max,bonafide,atom,3D,float,False,False,False,False,bonafide.distance 63,distance_to_all_atoms_mean,bonafide,atom,3D,float,False,False,False,False,bonafide.distance 64,distance_to_all_bonds_max,bonafide,atom,3D,float,False,True,False,False,bonafide.distance 65,distance_to_all_bonds_mean,bonafide,atom,3D,float,False,True,False,False,bonafide.distance 66,fraction_atoms_beyond_x_angstrom,bonafide,atom,3D,float,False,False,False,False,bonafide.distance 67,fraction_atoms_within_x_angstrom,bonafide,atom,3D,float,False,False,False,False,bonafide.distance 68,fraction_bonds_beyond_x_angstrom,bonafide,atom,3D,float,False,True,False,False,bonafide.distance 69,fraction_bonds_within_x_angstrom,bonafide,atom,3D,float,False,True,False,False,bonafide.distance 70,n_atoms_beyond_x_angstrom,bonafide,atom,3D,int,False,False,False,False,bonafide.distance 71,n_atoms_within_x_angstrom,bonafide,atom,3D,int,False,False,False,False,bonafide.distance 72,n_bonds_beyond_x_angstrom,bonafide,atom,3D,int,False,True,False,False,bonafide.distance 73,n_bonds_within_x_angstrom,bonafide,atom,3D,int,False,True,False,False,bonafide.distance 74,atoms_beyond_x_angstrom,bonafide,bond,3D,str,False,True,False,False,bonafide.distance 75,atoms_within_x_angstrom,bonafide,bond,3D,str,False,True,False,False,bonafide.distance 76,bonds_beyond_x_angstrom,bonafide,bond,3D,str,False,True,False,False,bonafide.distance 77,bonds_within_x_angstrom,bonafide,bond,3D,str,False,True,False,False,bonafide.distance 78,distance_to_all_atoms_max,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 79,distance_to_all_atoms_mean,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 80,distance_to_all_bonds_max,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 81,distance_to_all_bonds_mean,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 82,fraction_atoms_beyond_x_angstrom,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 83,fraction_atoms_within_x_angstrom,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 84,fraction_bonds_beyond_x_angstrom,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 85,fraction_bonds_within_x_angstrom,bonafide,bond,3D,float,False,True,False,False,bonafide.distance 86,n_atoms_beyond_x_angstrom,bonafide,bond,3D,int,False,True,False,False,bonafide.distance 87,n_atoms_within_x_angstrom,bonafide,bond,3D,int,False,True,False,False,bonafide.distance 88,n_bonds_beyond_x_angstrom,bonafide,bond,3D,int,False,True,False,False,bonafide.distance 89,n_bonds_within_x_angstrom,bonafide,bond,3D,int,False,True,False,False,bonafide.distance 90,buried_volume,dbstep,atom,3D,float,False,False,False,False,dbstep 91,fraction_buried_shell_volume,dbstep,atom,3D,str,False,False,False,False,dbstep 92,fraction_buried_volume,dbstep,atom,3D,str,False,False,False,False,dbstep 93,atom_centered_symmetry_function,dscribe,atom,3D,str,False,False,False,False,dscribe.acsf 94,atomic_coulomb_vector,dscribe,atom,3D,str,False,False,False,False,dscribe.coulomb_matrix 95,local_many_body_tensor_representation,dscribe,atom,3D,str,False,False,False,False,dscribe.lmbtr 96,smooth_overlap_of_atomic_positions,dscribe,atom,3D,str,False,False,False,False,dscribe.soap 97,coordination_number,kallisto,atom,3D,float,False,False,False,False,kallisto 98,partial_charge,kallisto,atom,3D,float,False,False,True,False,kallisto 99,polarizability,kallisto,atom,3D,float,False,False,True,False,kallisto 100,proximity_shell,kallisto,atom,3D,float,False,False,False,False,kallisto 101,relative_polarizability,kallisto,atom,3D,float,False,False,True,False,kallisto 102,vdw_radius,kallisto,atom,3D,float,False,False,True,False,kallisto 103,atomic_radius,mendeleev,atom,2D,float,False,False,False,False,mendeleev 104,atomic_radius_rahm,mendeleev,atom,2D,float,False,False,False,False,mendeleev 105,atomic_volume,mendeleev,atom,2D,float,False,False,False,False,mendeleev 106,atomic_weight,mendeleev,atom,2D,float,False,False,False,False,mendeleev 107,block,mendeleev,atom,2D,str,False,False,False,False,mendeleev 108,c6,mendeleev,atom,2D,float,False,False,False,False,mendeleev 109,c6_gb,mendeleev,atom,2D,float,False,False,False,False,mendeleev 110,cas,mendeleev,atom,2D,str,False,False,False,False,mendeleev 111,covalent_radius_bragg,mendeleev,atom,2D,float,False,False,False,False,mendeleev 112,covalent_radius_cordero,mendeleev,atom,2D,float,False,False,False,False,mendeleev 113,covalent_radius_pyykko,mendeleev,atom,2D,float,False,False,False,False,mendeleev 114,covalent_radius_pyykko_double,mendeleev,atom,2D,float,False,False,False,False,mendeleev 115,covalent_radius_pyykko_triple,mendeleev,atom,2D,float,False,False,False,False,mendeleev 116,density,mendeleev,atom,2D,float,False,False,False,False,mendeleev 117,dipole_polarizability,mendeleev,atom,2D,float,False,False,False,False,mendeleev 118,econf,mendeleev,atom,2D,str,False,False,False,False,mendeleev 119,electron_affinity,mendeleev,atom,2D,float,False,False,False,False,mendeleev 120,electrophilicity,mendeleev,atom,2D,float,False,False,False,False,mendeleev 121,en_allen,mendeleev,atom,2D,float,False,False,False,False,mendeleev 122,en_allred_rochow,mendeleev,atom,2D,float,False,False,False,False,mendeleev 123,en_cottrell_sutton,mendeleev,atom,2D,float,False,False,False,False,mendeleev 124,en_ghosh,mendeleev,atom,2D,float,False,False,False,False,mendeleev 125,en_gordy,mendeleev,atom,2D,float,False,False,False,False,mendeleev 126,en_martynov_batsanov,mendeleev,atom,2D,float,False,False,False,False,mendeleev 127,en_miedema,mendeleev,atom,2D,float,False,False,False,False,mendeleev 128,en_mulliken,mendeleev,atom,2D,float,False,False,False,False,mendeleev 129,en_nagle,mendeleev,atom,2D,float,False,False,False,False,mendeleev 130,en_pauling,mendeleev,atom,2D,float,False,False,False,False,mendeleev 131,en_sanderson,mendeleev,atom,2D,float,False,False,False,False,mendeleev 132,evaporation_heat,mendeleev,atom,2D,float,False,False,False,False,mendeleev 133,first_ionization_energy,mendeleev,atom,2D,float,False,False,False,False,mendeleev 134,fusion_heat,mendeleev,atom,2D,float,False,False,False,False,mendeleev 135,gas_basicity,mendeleev,atom,2D,float,False,False,False,False,mendeleev 136,group_id,mendeleev,atom,2D,int,False,False,False,False,mendeleev 137,hardness,mendeleev,atom,2D,float,False,False,False,False,mendeleev 138,heat_of_formation,mendeleev,atom,2D,float,False,False,False,False,mendeleev 139,inchi,mendeleev,atom,2D,str,False,False,False,False,mendeleev 140,is_monoisotopic,mendeleev,atom,2D,bool,False,False,False,False,mendeleev 141,is_radioactive,mendeleev,atom,2D,bool,False,False,False,False,mendeleev 142,lattice_constant,mendeleev,atom,2D,float,False,False,False,False,mendeleev 143,lattice_structure,mendeleev,atom,2D,str,False,False,False,False,mendeleev 144,melting_point,mendeleev,atom,2D,float,False,False,False,False,mendeleev 145,metallic_radius,mendeleev,atom,2D,float,False,False,False,False,mendeleev 146,metallic_radius_c12,mendeleev,atom,2D,float,False,False,False,False,mendeleev 147,miedema_electron_density,mendeleev,atom,2D,float,False,False,False,False,mendeleev 148,miedema_molar_volume,mendeleev,atom,2D,float,False,False,False,False,mendeleev 149,molar_heat_capacity,mendeleev,atom,2D,float,False,False,False,False,mendeleev 150,n_valence_electrons,mendeleev,atom,2D,int,False,False,False,False,mendeleev 151,name,mendeleev,atom,2D,str,False,False,False,False,mendeleev 152,period,mendeleev,atom,2D,int,False,False,False,False,mendeleev 153,pettifor_number,mendeleev,atom,2D,int,False,False,False,False,mendeleev 154,proton_affinity,mendeleev,atom,2D,float,False,False,False,False,mendeleev 155,softness,mendeleev,atom,2D,float,False,False,False,False,mendeleev 156,specific_heat_capacity,mendeleev,atom,2D,float,False,False,False,False,mendeleev 157,thermal_conductivity,mendeleev,atom,2D,float,False,False,False,False,mendeleev 158,vdw_radius,mendeleev,atom,2D,float,False,False,False,False,mendeleev 159,vdw_radius_alvarez,mendeleev,atom,2D,float,False,False,False,False,mendeleev 160,vdw_radius_batsanov,mendeleev,atom,2D,float,False,False,False,False,mendeleev 161,vdw_radius_bondi,mendeleev,atom,2D,float,False,False,False,False,mendeleev 162,vdw_radius_dreiding,mendeleev,atom,2D,float,False,False,False,False,mendeleev 163,vdw_radius_mm3,mendeleev,atom,2D,float,False,False,False,False,mendeleev 164,vdw_radius_rt,mendeleev,atom,2D,float,False,False,False,False,mendeleev 165,vdw_radius_uff,mendeleev,atom,2D,float,False,False,False,False,mendeleev 166,zeff,mendeleev,atom,2D,float,False,False,False,False,mendeleev 167,buried_volume,morfeus,atom,3D,float,False,False,False,False,morfeus.buried_volume 168,buried_volume_octants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 169,buried_volume_quadrants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 170,cone_angle,morfeus,atom,3D,float,False,False,False,False,morfeus.cone_and_solid_angle 171,cone_angle_solid,morfeus,atom,3D,float,False,False,False,False,morfeus.cone_and_solid_angle 172,cone_angle_solid_g_parameter,morfeus,atom,3D,float,False,False,False,False,morfeus.cone_and_solid_angle 173,cone_tangent_atoms,morfeus,atom,3D,str,False,False,False,False,morfeus.cone_and_solid_angle 174,distal_volume,morfeus,atom,3D,float,False,False,False,False,morfeus.buried_volume 175,distal_volume_octants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 176,distal_volume_quadrants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 177,fraction_buried_volume,morfeus,atom,3D,float,False,False,False,False,morfeus.buried_volume 178,fraction_buried_volume_octants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 179,fraction_buried_volume_quadrants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 180,fraction_free_volume,morfeus,atom,3D,float,False,False,False,False,morfeus.buried_volume 181,fraction_free_volume_octants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 182,fraction_free_volume_quadrants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 183,free_volume,morfeus,atom,3D,float,False,False,False,False,morfeus.buried_volume 184,free_volume_octants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 185,free_volume_quadrants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 186,molecular_volume_octants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 187,molecular_volume_quadrants,morfeus,atom,3D,str,False,False,False,False,morfeus.buried_volume 188,p_int,morfeus,atom,3D,float,False,False,False,False,morfeus.dispersion 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395,topology_average_local_ionization_energy,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 396,topology_delta_g_hirshfeld,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 397,topology_delta_g_promolecular,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 398,topology_electron_density,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 399,topology_electron_density_alpha,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 400,topology_electron_density_beta,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 401,topology_electron_density_ellipticity,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 402,topology_electron_localization_function,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 403,topology_electrostatic_potential,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 404,topology_electrostatic_potential_electrons,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 405,topology_electrostatic_potential_nuclear_charges,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 406,topology_energy_density,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 407,topology_eta_index,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 408,topology_gradient_components_x_y_z,multiwfn,atom,3D,str,True,False,False,False,multiwfn.topology 409,topology_gradient_norm,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 410,topology_hamiltonian_kinetic_energy,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 411,topology_hessian_determinant,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 412,topology_hessian_eigenvalues,multiwfn,atom,3D,str,True,False,False,False,multiwfn.topology 413,topology_interaction_region_indicator,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 414,topology_lagrangian_kinetic_energy,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 415,topology_laplacian_components_x_y_z,multiwfn,atom,3D,str,True,False,False,False,multiwfn.topology 416,topology_laplacian_of_electron_density,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 417,topology_laplacian_total,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 418,topology_local_information_entropy,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 419,topology_localized_orbital_locator,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 420,topology_potential_energy_density,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 421,topology_reduced_density_gradient,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 422,topology_reduced_density_gradient_promolecular,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 423,topology_sign_second_largest_eigenvalue_electron_density_hessian,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 424,topology_sign_second_largest_eigenvalue_electron_density_hessian_promolecular,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 425,topology_spin_density,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 426,topology_vdw_potential,multiwfn,atom,3D,float,True,False,False,False,multiwfn.topology 427,bond_order_fuzzy,multiwfn,bond,3D,float,True,True,False,False,multiwfn.bond_analysis 428,bond_order_laplacian,multiwfn,bond,3D,float,True,True,False,False,multiwfn.bond_analysis 429,bond_order_mayer,multiwfn,bond,3D,float,True,True,False,False,multiwfn.bond_analysis 430,bond_order_mulliken,multiwfn,bond,3D,float,True,True,False,False,multiwfn.bond_analysis 431,bond_order_wiberg,multiwfn,bond,3D,float,True,True,False,False,multiwfn.bond_analysis 432,coordinates_center_of_mass,multiwfn,bond,3D,str,False,True,False,False,multiwfn.misc 433,coordinates_center_of_nuclear_charges,multiwfn,bond,3D,str,False,True,False,False,multiwfn.misc 434,electrostatic_interaction_energy_nuclear_charges,multiwfn,bond,3D,float,False,True,False,False,multiwfn.misc 435,fuzzy_space_condensed_linear_response_kernel_matrix_element,multiwfn,bond,3D,float,True,True,False,True,multiwfn.fuzzy 436,fuzzy_space_overlap_integration_descriptor,multiwfn,bond,3D,float,True,True,False,False,multiwfn.fuzzy 437,fuzzy_space_overlap_integration_descriptor_negative,multiwfn,bond,3D,float,True,True,False,False,multiwfn.fuzzy 438,fuzzy_space_overlap_integration_descriptor_positive,multiwfn,bond,3D,float,True,True,False,False,multiwfn.fuzzy 439,gyration_radius,multiwfn,bond,3D,float,False,True,False,False,multiwfn.misc 440,hilbert_space_contribution_to_system_dipole_moment,multiwfn,bond,3D,str,True,True,False,False,multiwfn.misc 441,hilbert_space_contribution_to_system_dipole_moment_norm,multiwfn,bond,3D,float,True,True,False,False,multiwfn.misc 442,hilbert_space_dipole_moment,multiwfn,bond,3D,str,True,True,False,False,multiwfn.misc 443,hilbert_space_dipole_moment_norm,multiwfn,bond,3D,float,True,True,False,False,multiwfn.misc 444,hilbert_space_overlap_population,multiwfn,bond,3D,float,True,True,False,False,multiwfn.misc 445,intrinsic_bond_strength_index,multiwfn,bond,3D,float,False,True,False,False,multiwfn.bond_analysis 446,topology_bcp_average_local_ionization_energy,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 447,topology_bcp_coordinates,multiwfn,bond,3D,str,True,True,False,False,multiwfn.topology 448,topology_bcp_delta_g_hirshfeld,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 449,topology_bcp_delta_g_promolecular,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 450,topology_bcp_distance_end_atom,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 451,topology_bcp_distance_start_atom,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 452,topology_bcp_electron_density,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 453,topology_bcp_electron_density_alpha,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 454,topology_bcp_electron_density_beta,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 455,topology_bcp_electron_density_ellipticity,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 456,topology_bcp_electron_localization_function,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 457,topology_bcp_electrostatic_potential,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 458,topology_bcp_electrostatic_potential_electrons,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 459,topology_bcp_electrostatic_potential_nuclear_charges,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 460,topology_bcp_energy_density,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 461,topology_bcp_eta_index,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 462,topology_bcp_gradient_components_x_y_z,multiwfn,bond,3D,str,True,True,False,False,multiwfn.topology 463,topology_bcp_gradient_norm,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 464,topology_bcp_hamiltonian_kinetic_energy,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 465,topology_bcp_hessian_determinant,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 466,topology_bcp_hessian_eigenvalues,multiwfn,bond,3D,str,True,True,False,False,multiwfn.topology 467,topology_bcp_interaction_region_indicator,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 468,topology_bcp_lagrangian_kinetic_energy,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 469,topology_bcp_laplacian_components_x_y_z,multiwfn,bond,3D,str,True,True,False,False,multiwfn.topology 470,topology_bcp_laplacian_of_electron_density,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 471,topology_bcp_laplacian_total,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 472,topology_bcp_local_information_entropy,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 473,topology_bcp_localized_orbital_locator,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 474,topology_bcp_potential_energy_density,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 475,topology_bcp_reduced_density_gradient,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 476,topology_bcp_reduced_density_gradient_promolecular,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 477,topology_bcp_relative_bond_position,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 478,topology_bcp_sign_second_largest_eigenvalue_electron_density_hessian,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 479,topology_bcp_sign_second_largest_eigenvalue_electron_density_hessian_promolecular,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 480,topology_bcp_spin_density,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 481,topology_bcp_vdw_potential,multiwfn,bond,3D,float,True,True,False,False,multiwfn.topology 482,topology_cp_index,multiwfn,bond,3D,int,True,True,False,False,multiwfn.topology 483,topology_cp_type,multiwfn,bond,3D,str,True,True,False,False,multiwfn.topology 484,fukui_dual,qmdesc,atom,2D,float,False,True,False,False,qmdesc 485,fukui_minus,qmdesc,atom,2D,float,False,True,False,False,qmdesc 486,fukui_plus,qmdesc,atom,2D,float,False,True,False,False,qmdesc 487,nmr_chemical_shift,qmdesc,atom,2D,float,False,True,False,False,qmdesc 488,partial_charge,qmdesc,atom,2D,float,False,True,False,False,qmdesc 489,bond_length,qmdesc,bond,2D,float,False,True,False,False,qmdesc 490,bond_order,qmdesc,bond,2D,float,False,True,False,False,qmdesc 491,atom_map_number,rdkit,atom,2D,int,False,False,False,False,rdkit.misc 492,atomic_number,rdkit,atom,2D,int,False,False,False,False,rdkit.misc 493,chiral_tag,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 494,degree,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 495,estate,rdkit,atom,2D,float,False,True,False,False,rdkit.misc 496,explicit_valence,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 497,formal_charge,rdkit,atom,2D,int,False,False,False,False,rdkit.misc 498,gasteiger_charge,rdkit,atom,2D,float,False,True,False,False,rdkit.misc 499,gasteiger_h_charge,rdkit,atom,2D,float,False,True,False,False,rdkit.misc 500,hybridization,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 501,implicit_valence,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 502,is_aromatic,rdkit,atom,2D,bool,False,True,False,False,rdkit.misc 503,isotope,rdkit,atom,2D,int,False,False,False,False,rdkit.misc 504,labute_asa_contribution,rdkit,atom,2D,float,False,False,False,False,rdkit.misc 505,mass,rdkit,atom,2D,float,False,False,False,False,rdkit.misc 506,n_explicit_h,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 507,n_implicit_h,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 508,n_neighbors,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 509,n_radical_electrons,rdkit,atom,2D,int,False,False,False,False,rdkit.misc 510,neighboring_atoms_indices,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 511,neighboring_atoms_map_numbers,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 512,neighboring_bonds_indices,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 513,no_implicit,rdkit,atom,2D,bool,False,False,False,False,rdkit.misc 514,ring_info,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 515,ring_info_aromatic_carbocycle,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 516,ring_info_aromatic_heterocycle,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 517,ring_info_nonaromatic_carbocycle,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 518,ring_info_nonaromatic_heterocycle,rdkit,atom,2D,str,False,True,False,False,rdkit.misc 519,rooted_count_fingerprint_atom_pair,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 520,rooted_count_fingerprint_feature_morgan,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 521,rooted_count_fingerprint_morgan,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 522,rooted_count_fingerprint_rdkit,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 523,rooted_count_fingerprint_topological_torsion,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 524,rooted_fingerprint_atom_pair,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 525,rooted_fingerprint_feature_morgan,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 526,rooted_fingerprint_morgan,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 527,rooted_fingerprint_rdkit,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 528,rooted_fingerprint_topological_torsion,rdkit,atom,2D,str,False,True,False,False,rdkit.fingerprint 529,symbol,rdkit,atom,2D,str,False,False,False,False,rdkit.misc 530,total_degree,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 531,total_n_h,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 532,total_valence,rdkit,atom,2D,int,False,True,False,False,rdkit.misc 533,tpsa_contribution,rdkit,atom,2D,float,False,True,False,False,rdkit.misc 534,wildman_crippen_logp_contribution,rdkit,atom,2D,float,False,True,False,False,rdkit.misc 535,wildman_crippen_mr_contribution,rdkit,atom,2D,float,False,True,False,False,rdkit.misc 536,begin_atom_index,rdkit,bond,2D,int,False,True,False,False,rdkit.misc 537,begin_atom_map_number,rdkit,bond,2D,int,False,True,False,False,rdkit.misc 538,bond_order,rdkit,bond,2D,float,False,True,False,False,rdkit.misc 539,bond_type,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 540,end_atom_index,rdkit,bond,2D,int,False,True,False,False,rdkit.misc 541,end_atom_map_number,rdkit,bond,2D,int,False,True,False,False,rdkit.misc 542,is_aromatic,rdkit,bond,2D,bool,False,True,False,False,rdkit.misc 543,is_conjugated,rdkit,bond,2D,bool,False,True,False,False,rdkit.misc 544,n_neighbors,rdkit,bond,2D,int,False,True,False,False,rdkit.misc 545,neighboring_atoms_indices,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 546,neighboring_atoms_map_numbers,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 547,neighboring_bonds_indices,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 548,ring_info,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 549,ring_info_aromatic_carbocycle,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 550,ring_info_aromatic_heterocycle,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 551,ring_info_nonaromatic_carbocycle,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 552,ring_info_nonaromatic_heterocycle,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 553,stereo,rdkit,bond,2D,str,False,True,False,False,rdkit.misc 554,valence_contribution_begin_atom,rdkit,bond,2D,float,False,True,False,False,rdkit.misc 555,valence_contribution_end_atom,rdkit,bond,2D,float,False,True,False,False,rdkit.misc 556,coordinates,rdkit,atom,3D,str,False,False,False,False,rdkit.misc 557,bond_length,rdkit,bond,3D,float,False,True,False,False,rdkit.misc 558,coordinates_begin_atom,rdkit,bond,3D,str,False,True,False,False,rdkit.misc 559,coordinates_center,rdkit,bond,3D,str,False,True,False,False,rdkit.misc 560,coordinates_end_atom,rdkit,bond,3D,str,False,True,False,False,rdkit.misc 561,c6_dispersion_coefficient,xtb,atom,3D,float,False,False,True,True,xtb 562,cdft_condensed_fukui_dual,xtb,atom,3D,float,False,False,True,True,xtb 563,cdft_condensed_fukui_minus,xtb,atom,3D,float,False,False,True,True,xtb 564,cdft_condensed_fukui_plus,xtb,atom,3D,float,False,False,True,True,xtb 565,cdft_condensed_fukui_zero,xtb,atom,3D,float,False,False,True,True,xtb 566,cdft_local_electrophilicity_fmo,xtb,atom,3D,float,False,False,True,True,xtb 567,cdft_local_electrophilicity_redox,xtb,atom,3D,float,False,False,True,True,xtb 568,cdft_local_hardness_minus_fmo,xtb,atom,3D,float,False,False,True,True,xtb 569,cdft_local_hardness_minus_redox,xtb,atom,3D,float,False,False,True,True,xtb 570,cdft_local_hardness_plus_fmo,xtb,atom,3D,float,False,False,True,True,xtb 571,cdft_local_hardness_plus_redox,xtb,atom,3D,float,False,False,True,True,xtb 572,cdft_local_hardness_zero_fmo,xtb,atom,3D,float,False,False,True,True,xtb 573,cdft_local_hardness_zero_redox,xtb,atom,3D,float,False,False,True,True,xtb 574,cdft_local_hyperhardness_fmo,xtb,atom,3D,float,False,False,True,True,xtb 575,cdft_local_hyperhardness_redox,xtb,atom,3D,float,False,False,True,True,xtb 576,cdft_local_hypersoftness_fmo,xtb,atom,3D,float,False,False,True,True,xtb 577,cdft_local_hypersoftness_redox,xtb,atom,3D,float,False,False,True,True,xtb 578,cdft_local_nucleophilicity_fmo,xtb,atom,3D,float,False,False,True,True,xtb 579,cdft_local_nucleophilicity_redox,xtb,atom,3D,float,False,False,True,True,xtb 580,cdft_local_relative_electrophilicity,xtb,atom,3D,float,False,False,True,True,xtb 581,cdft_local_relative_nucleophilicity,xtb,atom,3D,float,False,False,True,True,xtb 582,cdft_local_softness_minus_fmo,xtb,atom,3D,float,False,False,True,True,xtb 583,cdft_local_softness_minus_redox,xtb,atom,3D,float,False,False,True,True,xtb 584,cdft_local_softness_plus_fmo,xtb,atom,3D,float,False,False,True,True,xtb 585,cdft_local_softness_plus_redox,xtb,atom,3D,float,False,False,True,True,xtb 586,cdft_local_softness_zero_fmo,xtb,atom,3D,float,False,False,True,True,xtb 587,cdft_local_softness_zero_redox,xtb,atom,3D,float,False,False,True,True,xtb 588,partial_charge_hueckel,xtb,atom,3D,float,False,False,True,True,xtb 589,polarizability,xtb,atom,3D,float,False,False,True,True,xtb