Descriptors

Modules for computing molecular descriptors.

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Charge descriptors (based on atomic electric charges):

atomic_partial_charges

Atomic partial charges.

Constitutional descriptors (based on atomic composition):

average_molecular_weight	Average molecular weight.
bond_count	Bond count.
element_atom_count	Element atom count.
heavy_atom_count	Heavy atom count.
molecular_weight	Molecular weight.
number_of_rings	Number of rings.
number_of_rotatable_bonds	Number of rotatable bonds.
total_atom_count	Total atom count.

Topological descriptors (based on graph topology/structure):

average_wiener_index	Average Wiener Index (AW).
balaban_j_index	Balaban's J Index.
burden_matrix	Burden matrix.
diameter	Diameter.
graph_distance_index	Graph Distance Index (GDI).
hall_kier_alpha	Hall-Kier alpha index.
kappa1_index	First Kappa shape index (K1).
kappa2_index	Second Kappa shape index (K2).
kappa3_index	Third Kappa shape index (K3).
petitjean_index	Petitjean Index.
polarity_number	Polarity Number.
radius	Radius.
wiener_index	Wiener Index (W).
zagreb_index_m1	First Zagreb Index.
zagreb_index_m2	Second Zagreb Index.