List of features

After initializing BONAFIDE, it is possible to get lists of the available features with the list_atom_features() and 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 Feature calculation).

>>> 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 User 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 Configuration).

INDEX	Feature name	Origin	Feature type	Dimensionality	Data type	Requires electronic structure data	Requires bond data	Requires charge	Requires multiplicity	Configuration settings path
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
189	p_max	morfeus	atom	3D	float	False	False	False	False	morfeus.dispersion
190	p_min	morfeus	atom	3D	float	False	False	False	False	morfeus.dispersion
191	pyramidalization_alpha	morfeus	atom	3D	float	False	False	False	False	morfeus.pyramidalization
192	pyramidalization_alphas	morfeus	atom	3D	str	False	False	False	False	morfeus.pyramidalization
193	pyramidalization_gavrish	morfeus	atom	3D	float	False	False	False	False	morfeus.pyramidalization
194	pyramidalization_neighbor_indices	morfeus	atom	3D	str	False	False	False	False	morfeus.pyramidalization
195	pyramidalization_radhakrishnan	morfeus	atom	3D	float	False	False	False	False	morfeus.pyramidalization
196	sas_atom_area	morfeus	atom	3D	float	False	False	False	False	morfeus.sasa
197	sas_fraction_atom_area	morfeus	atom	3D	float	False	False	False	False	morfeus.sasa
198	local_force_constant	morfeus	bond	3D	float	True	True	False	False	morfeus.local_force
199	local_frequency	morfeus	bond	3D	float	True	True	False	False	morfeus.local_force
200	cdft_condensed_fukui_dual	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
201	cdft_condensed_fukui_minus	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
202	cdft_condensed_fukui_plus	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
203	cdft_condensed_fukui_zero	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
204	cdft_condensed_orbital_weighted_fukui_dual	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
205	cdft_condensed_orbital_weighted_fukui_minus	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
206	cdft_condensed_orbital_weighted_fukui_plus	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
207	cdft_condensed_orbital_weighted_fukui_zero	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
208	cdft_local_electrophilicity_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
209	cdft_local_electrophilicity_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
210	cdft_local_hardness_minus_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
211	cdft_local_hardness_minus_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
212	cdft_local_hardness_plus_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
213	cdft_local_hardness_plus_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
214	cdft_local_hardness_zero_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
215	cdft_local_hardness_zero_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
216	cdft_local_hyperhardness_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
217	cdft_local_hyperhardness_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
218	cdft_local_hypersoftness_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
219	cdft_local_hypersoftness_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
220	cdft_local_nucleophilicity_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
221	cdft_local_nucleophilicity_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
222	cdft_local_relative_electrophilicity	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
223	cdft_local_relative_nucleophilicity	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
224	cdft_local_softness_minus_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
225	cdft_local_softness_minus_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
226	cdft_local_softness_plus_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
227	cdft_local_softness_plus_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
228	cdft_local_softness_zero_fmo	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
229	cdft_local_softness_zero_redox	multiwfn	atom	3D	float	True	False	False	True	multiwfn.cdft
230	connectivity_index	multiwfn	atom	3D	float	False	False	False	False	multiwfn.bond_analysis
231	connectivity_index_integer	multiwfn	atom	3D	int	False	False	False	False	multiwfn.bond_analysis
232	energy_index	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
233	force_hellmann_feynman	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
234	force_hellmann_feynman_electrons	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
235	force_hellmann_feynman_nuclear_charges	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
236	fuzzy_space_atomic_electronic_spatial_extent	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
237	fuzzy_space_atomic_valence	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
238	fuzzy_space_atomic_valence_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
239	fuzzy_space_atomic_valence_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
240	fuzzy_space_condensed_linear_response_kernel_matrix_element	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
241	fuzzy_space_contribution_to_system_dipole_moment	multiwfn	atom	3D	str	True	False	False	False	multiwfn.fuzzy
242	fuzzy_space_contribution_to_system_dipole_moment_norm	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
243	fuzzy_space_dipole_moment	multiwfn	atom	3D	str	True	False	False	False	multiwfn.fuzzy
244	fuzzy_space_dipole_moment_norm	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
245	fuzzy_space_integration_descriptor	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
246	fuzzy_space_integration_descriptor_abs_relative	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
247	fuzzy_space_integration_descriptor_relative	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
248	fuzzy_space_localization_index	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
249	fuzzy_space_localization_index_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
250	fuzzy_space_localization_index_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
251	fuzzy_space_monopole_moment	multiwfn	atom	3D	float	True	False	False	True	multiwfn.fuzzy
252	fuzzy_space_octopole_moment_magnitude	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
253	fuzzy_space_quadrupole_moment_magnitude	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
254	fuzzy_space_traceless_quadrupole_moment_tensor_magnitude	multiwfn	atom	3D	float	True	False	False	False	multiwfn.fuzzy
255	hilbert_space_contribution_to_system_dipole_moment	multiwfn	atom	3D	str	True	False	False	False	multiwfn.misc
256	hilbert_space_contribution_to_system_dipole_moment_electrons	multiwfn	atom	3D	str	True	False	False	False	multiwfn.misc
257	hilbert_space_contribution_to_system_dipole_moment_electrons_norm	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
258	hilbert_space_contribution_to_system_dipole_moment_norm	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
259	hilbert_space_contribution_to_system_dipole_moment_nuclear_charge	multiwfn	atom	3D	str	True	False	False	False	multiwfn.misc
260	hilbert_space_contribution_to_system_dipole_moment_nuclear_charge_norm	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
261	hilbert_space_dipole_moment	multiwfn	atom	3D	str	True	False	False	False	multiwfn.misc
262	hilbert_space_dipole_moment_norm	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
263	hilbert_space_local_population_number	multiwfn	atom	3D	float	True	False	False	False	multiwfn.misc
264	mo_contribution_occupied_mulliken	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
265	mo_contribution_occupied_mulliken_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
266	mo_contribution_occupied_mulliken_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
267	mo_contribution_occupied_mulliken_ros_schuit	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
268	mo_contribution_occupied_mulliken_ros_schuit_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
269	mo_contribution_occupied_mulliken_ros_schuit_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
270	mo_contribution_occupied_mulliken_stout_politzer	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
271	mo_contribution_occupied_mulliken_stout_politzer_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
272	mo_contribution_occupied_mulliken_stout_politzer_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
273	mo_contribution_unoccupied_mulliken	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
274	mo_contribution_unoccupied_mulliken_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
275	mo_contribution_unoccupied_mulliken_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
276	mo_contribution_unoccupied_mulliken_ros_schuit	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
277	mo_contribution_unoccupied_mulliken_ros_schuit_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
278	mo_contribution_unoccupied_mulliken_ros_schuit_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
279	mo_contribution_unoccupied_mulliken_stout_politzer	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
280	mo_contribution_unoccupied_mulliken_stout_politzer_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
281	mo_contribution_unoccupied_mulliken_stout_politzer_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.orbital
282	partial_charge_becke	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
283	partial_charge_chelpg	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
284	partial_charge_cm5	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
285	partial_charge_cm5_scaled_1point2	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
286	partial_charge_corrected_hirshfeld	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
287	partial_charge_eem	multiwfn	atom	3D	float	False	True	True	False	multiwfn.population
288	partial_charge_hirshfeld	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
289	partial_charge_lowdin	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
290	partial_charge_merz_kollmann	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
291	partial_charge_mulliken	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
292	partial_charge_mulliken_bickelhaupt	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
293	partial_charge_mulliken_ros_schuit	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
294	partial_charge_mulliken_stout_politzer	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
295	partial_charge_resp_chelpg_one_stage	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
296	partial_charge_resp_chelpg_two_stage	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
297	partial_charge_resp_merz_kollmann_one_stage	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
298	partial_charge_resp_merz_kollmann_two_stage	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
299	partial_charge_vdd	multiwfn	atom	3D	float	True	False	False	False	multiwfn.population
300	population_lowdin	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
301	population_lowdin_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
302	population_lowdin_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
303	population_lowdin_d	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
304	population_lowdin_d_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
305	population_lowdin_d_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
306	population_lowdin_f	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
307	population_lowdin_f_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
308	population_lowdin_f_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
309	population_lowdin_g	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
310	population_lowdin_g_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
311	population_lowdin_g_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
312	population_lowdin_h	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
313	population_lowdin_h_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
314	population_lowdin_h_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
315	population_lowdin_p	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
316	population_lowdin_p_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
317	population_lowdin_p_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
318	population_lowdin_s	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
319	population_lowdin_s_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
320	population_lowdin_s_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
321	population_mulliken	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
322	population_mulliken_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
323	population_mulliken_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
324	population_mulliken_bickelhaupt	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
325	population_mulliken_bickelhaupt_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
326	population_mulliken_bickelhaupt_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
327	population_mulliken_d	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
328	population_mulliken_d_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
329	population_mulliken_d_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
330	population_mulliken_f	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
331	population_mulliken_f_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
332	population_mulliken_f_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
333	population_mulliken_g	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
334	population_mulliken_g_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
335	population_mulliken_g_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
336	population_mulliken_h	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
337	population_mulliken_h_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
338	population_mulliken_h_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
339	population_mulliken_p	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
340	population_mulliken_p_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
341	population_mulliken_p_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
342	population_mulliken_ros_schuit	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
343	population_mulliken_ros_schuit_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
344	population_mulliken_ros_schuit_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
345	population_mulliken_s	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
346	population_mulliken_s_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
347	population_mulliken_s_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
348	population_mulliken_stout_politzer	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
349	population_mulliken_stout_politzer_alpha	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
350	population_mulliken_stout_politzer_beta	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
351	spin_population_lowdin	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
352	spin_population_lowdin_d	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
353	spin_population_lowdin_f	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
354	spin_population_lowdin_g	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
355	spin_population_lowdin_h	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
356	spin_population_lowdin_p	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
357	spin_population_lowdin_s	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
358	spin_population_mulliken	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
359	spin_population_mulliken_bickelhaupt	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
360	spin_population_mulliken_d	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
361	spin_population_mulliken_f	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
362	spin_population_mulliken_g	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
363	spin_population_mulliken_h	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
364	spin_population_mulliken_p	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
365	spin_population_mulliken_ros_schuit	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
366	spin_population_mulliken_s	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
367	spin_population_mulliken_stout_politzer	multiwfn	atom	3D	float	True	False	False	True	multiwfn.population
368	surface_average_local_ionization_energy_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
369	surface_average_local_ionization_energy_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
370	surface_average_local_ionization_energy_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
371	surface_electron_delocalization_range_function_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
372	surface_electron_delocalization_range_function_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
373	surface_electron_delocalization_range_function_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
374	surface_electron_density_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
375	surface_electron_density_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
376	surface_electron_density_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
377	surface_electrostatic_potential_balance_of_charges	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
378	surface_electrostatic_potential_balance_of_charges_times_variance	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
379	surface_electrostatic_potential_internal_charge_separation	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
380	surface_electrostatic_potential_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
381	surface_electrostatic_potential_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
382	surface_electrostatic_potential_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
383	surface_local_electron_affinity_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
384	surface_local_electron_affinity_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
385	surface_local_electron_affinity_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
386	surface_local_electron_attachment_energy_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
387	surface_local_electron_attachment_energy_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
388	surface_local_electron_attachment_energy_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
389	surface_orbital_overlap_length_function_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
390	surface_orbital_overlap_length_function_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
391	surface_orbital_overlap_length_function_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
392	surface_sign_second_largest_eigenvalue_electron_density_hessian_max	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
393	surface_sign_second_largest_eigenvalue_electron_density_hessian_mean	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
394	surface_sign_second_largest_eigenvalue_electron_density_hessian_min	multiwfn	atom	3D	float	True	False	False	False	multiwfn.surface
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