mordred.ZagrebIndex module

class mordred.ZagrebIndex.ZagrebIndex(version=1, variable=1)

Bases: Descriptor

Zagreb index descriptor.

\[ \begin{align}\begin{aligned}{}^\lambda M_1 = \sum_{atoms} d_i^\lambda\\{}^\lambda M_2 = \sum_{edges} \left(d_i \cdot d_j \right)^\lambda\end{aligned}\end{align} \]

where \(d_i\) is degree of i-th atom

Parameters:

• version (int) – Zagreb index version. 1 or 2.

• variable (int) – lambda value.

Returns:

NaN when valence of any atoms are 0

since = <Version('1.0.0')>

explicit_hydrogens = False

description()

rtype

alias of float

property config

classmethod from_json(obj)

Create Descriptor instance from json dict.

Parameters:

obj (dict) – descriptor dict

Returns:

descriptor

Return type:

Descriptor

get_3D_mol()

get_parameter_dict()

kekulize = False

parameter_names = ('version', 'variable')

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict