mordred.Chi module

class mordred.Chi.Chi(type='path', order=0, prop='d', averaged=False)[source]

Bases: mordred.Chi.ChiBase

chi descriptor.

Parameters
Returns

NaN when

  • any atomic properties <= 0

  • averaged and \(N_{\chi} = 0\)

since = StrictVersion ('1.0')
chi_types = ('path', 'cluster', 'path_cluster', 'chain')
description()[source]
rtype

alias of builtins.float

config
explicit_hydrogens = False
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 = ('type', 'order', 'prop', 'averaged')
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict