mordred.ZagrebIndex module¶

class mordred.ZagrebIndex.ZagrebIndex(version=1, variable=1)[source]¶

Bases: mordred._base.descriptor.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

explicit_hydrogens = False¶

parameters()[source]¶

rtype¶

alias of float

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

mol¶

get molecule

require_3D = False¶

require_connected = False¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception