Module moldescriptors
Classes
MolecularDescriptorsOptions
Functions
add_moldescriptors_options
calculate_alogp1
calculate_alogp10
calculate_alogp2
calculate_alogp3
calculate_alogp4
calculate_alogp5
calculate_alogp6
calculate_alogp7
calculate_alogp8
calculate_alogp9
calculate_atom_rings_count
calculate_atomcount
calculate_average_connectivity_chi_0
calculate_average_connectivity_chi_1
calculate_average_connectivity_chi_2
calculate_average_connectivity_chi_3
calculate_average_connectivity_chi_4
calculate_average_connectivity_chi_5
calculate_average_eccentricity
calculate_average_valence_connectivity_chi_0
calculate_average_valence_connectivity_chi_1
calculate_average_valence_connectivity_chi_2
calculate_average_valence_connectivity_chi_3
calculate_average_valence_connectivity_chi_4
calculate_average_valence_connectivity_chi_5
calculate_average_vertex_distance_degree
calculate_balaban_centric_index
calculate_balaban_distance_connectivity
calculate_balaban_electronegativity_matrix
calculate_balaban_mass_matrix
calculate_balaban_polarizability_matrix
calculate_balaban_van_der_waals_matrix
calculate_balaban_z_matrix
calculate_bond_rings_count
calculate_bondcount
calculate_centralization
calculate_chiral_count
calculate_connectivity_chi_0
calculate_connectivity_chi_2
calculate_connectivity_chi_3
calculate_connectivity_chi_4
calculate_connectivity_chi_5
calculate_cyclomatic
calculate_e_state
calculate_eccentric
calculate_eccentric_connectivity
calculate_eccentricity
calculate_first_mohar
calculate_geometric_topological
calculate_global_topological_charge
calculate_gutman_molecular_topological
calculate_gutman_mti_valence_vertex_degrees
calculate_harary
calculate_harmonic_topological
calculate_hyper_distance_path
calculate_kier_alpha_modified_shape_1
calculate_kier_alpha_modified_shape_2
calculate_kier_alpha_modified_shape_3
calculate_kier_benzene_likeliness
calculate_kier_flexbility
calculate_kier_hall_electronegativity_index
calculate_looping_centric_index
calculate_lprs
calculate_mean_distance_degree_deviation
calculate_mean_square_distance_balaban
calculate_mean_topological_charge_index_order_1
calculate_mean_topological_charge_index_order_10
calculate_mean_topological_charge_index_order_2
calculate_mean_topological_charge_index_order_3
calculate_mean_topological_charge_index_order_4
calculate_mean_topological_charge_index_order_5
calculate_mean_topological_charge_index_order_6
calculate_mean_topological_charge_index_order_7
calculate_mean_topological_charge_index_order_8
calculate_mean_topological_charge_index_order_9
calculate_mean_topological_charge_index_order_n
calculate_mean_wiener
calculate_menv
calculate_mepv
calculate_mev
calculate_modified_randic_connectivity
calculate_molecule_cyclized_degree
calculate_mr1
calculate_mr2
calculate_mr3
calculate_mr4
calculate_mr5
calculate_mr6
calculate_mr7
calculate_mr8
calculate_normalized_num_ring_systems
calculate_num_ring_systems
calculate_path_walk_2
calculate_path_walk_3
calculate_path_walk_4
calculate_path_walk_5
calculate_peoe1
calculate_peoe10
calculate_peoe11
calculate_peoe12
calculate_peoe13
calculate_peoe14
calculate_peoe2
calculate_peoe3
calculate_peoe4
calculate_peoe5
calculate_peoe6
calculate_peoe7
calculate_peoe8
calculate_peoe9
calculate_petitjean_shape
calculate_pogliani
calculate_polarity
calculate_qindex
calculate_quasi_wiener
calculate_radial_centric
calculate_ramification
calculate_randic_connectivity
calculate_reciprocal_distance_randic
calculate_reciprocal_distance_square_randic
calculate_reciprocal_hyper_distance_path
calculate_ring_bridge
calculate_ring_complexity_index
calculate_ring_fusion_degree
calculate_ring_fusion_density
calculate_ring_perimeter
calculate_ringcount
calculate_ringcount10
calculate_ringcount11
calculate_ringcount12
calculate_ringcount13
calculate_ringcount14
calculate_ringcount15
calculate_ringcount16
calculate_ringcount17
calculate_ringcount18
calculate_ringcount19
calculate_ringcount20
calculate_ringcount3
calculate_ringcount4
calculate_ringcount5
calculate_ringcount6
calculate_ringcount7
calculate_ringcount8
calculate_ringcount9
calculate_second_mohar
calculate_simple_topological
calculate_smt
calculate_smt_valence_vertex_degree
calculate_solvation_connectivity_indices_0
calculate_solvation_connectivity_indices_1
calculate_solvation_connectivity_indices_2
calculate_solvation_connectivity_indices_3
calculate_solvation_connectivity_indices_4
calculate_solvation_connectivity_indices_5
calculate_spanning_tree_number
calculate_square_reciprocal_distance_sum
calculate_sum_of_topological_distances_between_Br_and_Br
calculate_sum_of_topological_distances_between_Br_and_I
calculate_sum_of_topological_distances_between_Cl_and_Br
calculate_sum_of_topological_distances_between_Cl_and_Cl
calculate_sum_of_topological_distances_between_Cl_and_I
calculate_sum_of_topological_distances_between_F_and_Br
calculate_sum_of_topological_distances_between_F_and_Cl
calculate_sum_of_topological_distances_between_F_and_F
calculate_sum_of_topological_distances_between_F_and_I
calculate_sum_of_topological_distances_between_I_and_I
calculate_sum_of_topological_distances_between_N_and_Br
calculate_sum_of_topological_distances_between_N_and_Cl
calculate_sum_of_topological_distances_between_N_and_F
calculate_sum_of_topological_distances_between_N_and_I
calculate_sum_of_topological_distances_between_N_and_N
calculate_sum_of_topological_distances_between_N_and_O
calculate_sum_of_topological_distances_between_N_and_P
calculate_sum_of_topological_distances_between_N_and_S
calculate_sum_of_topological_distances_between_O_and_Br
calculate_sum_of_topological_distances_between_O_and_Cl
calculate_sum_of_topological_distances_between_O_and_F
calculate_sum_of_topological_distances_between_O_and_I
calculate_sum_of_topological_distances_between_O_and_O
calculate_sum_of_topological_distances_between_O_and_P
calculate_sum_of_topological_distances_between_O_and_S
calculate_sum_of_topological_distances_between_P_and_Br
calculate_sum_of_topological_distances_between_P_and_Cl
calculate_sum_of_topological_distances_between_P_and_F
calculate_sum_of_topological_distances_between_P_and_I
calculate_sum_of_topological_distances_between_P_and_P
calculate_sum_of_topological_distances_between_S_and_Br
calculate_sum_of_topological_distances_between_S_and_Cl
calculate_sum_of_topological_distances_between_S_and_F
calculate_sum_of_topological_distances_between_S_and_I
calculate_sum_of_topological_distances_between_S_and_P
calculate_sum_of_topological_distances_between_S_and_S
calculate_superpendentic
calculate_topological_charge_index_order_1
calculate_topological_charge_index_order_10
calculate_topological_charge_index_order_2
calculate_topological_charge_index_order_3
calculate_topological_charge_index_order_4
calculate_topological_charge_index_order_5
calculate_topological_charge_index_order_6
calculate_topological_charge_index_order_7
calculate_topological_charge_index_order_8
calculate_topological_charge_index_order_9
calculate_topological_charge_index_order_n
calculate_topological_diameter
calculate_topological_radius
calculate_total_ring_size
calculate_total_structure_connectivity
calculate_unipolarity
calculate_using_file
calculate_using_st
calculate_valence_connectivity_chi_0
calculate_valence_connectivity_chi_1
calculate_valence_connectivity_chi_2
calculate_valence_connectivity_chi_3
calculate_valence_connectivity_chi_4
calculate_valence_connectivity_chi_5
calculate_van_der_waals_surface_area
calculate_variation
calculate_wiener
calculate_wiener_electronegativity_matrix
calculate_wiener_mass_matrix
calculate_wiener_polarizability_matrix
calculate_wiener_van_der_waals_matrix
calculate_wiener_z_matrix
calculate_xu
calculate_zagreb_m1
calculate_zagreb_m1_valence_vertex_degree
calculate_zagreb_m2
calculate_zagreb_m2_valence_vertex_degree
get_mopac_codes
get_mopac_methods
get_qikprop_properties
init
Variables
ALOGP_INTERVAL
CANVAS_LIC
COVALENT_RADIUS
ELECTRONEGATIVITY
IN
IS_CANVAS_LIC_CHECKED
LIST
METHOD
MOPAC
MR_INTERVAL
NOGEOPT
OCSV
OMAE
PEOE_INTERVAL
POLARIZABILITY
QIKPROP
REPLACECOMMA
SLOW
TOPO
VAN_DER_WAALS_VOLUME
__doc__
__package__
cleanup_files
debug
descriptors
mopac_descriptors
valence_electrons
verbose
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