mordred.MolecularDistanceEdge module¶

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

Bases: 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 = <Version('1.0.0')>¶

explicit_hydrogens = False¶

description()[source]¶

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 = ('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