mordred.MolecularDistanceEdge module

class mordred.MolecularDistanceEdge.MolecularDistanceEdge(valence1=1, valence2=1, element='C')[source]

Bases: mordred._base.descriptor.Descriptor

molecular distance edge descriptor.

Parameters
  • valence1 (int) – valence of first atom

  • valence2 (int) – valence of second atom

  • element (str or int) – atomic symbol or atomic number

Returns

NaN when \(N_{\rm MDE} = 0\)

since = StrictVersion ('1.0')
explicit_hydrogens = False
description()[source]
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 = ('valence1', 'valence2', 'element')
require_3D = False
require_connected = False
rtype

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict