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 \(N_{\rm MDE} = 0\)
explicit_hydrogens = False
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = (‘valence1’, ‘valence2’, ‘element’)
require_3D = False
require_connected = False
rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict