mordred.Chi module¶

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

Bases: ChiBase

chi descriptor.

Parameters:

type (str) – one of chi_types
prop (str or function) – atomic properties
averaged (bool) – averaged by number of subgraphs

Returns:

NaN when

any atomic properties <= 0
averaged and \(N_{\chi} = 0\)

since = <Version('1.0.0')>¶

chi_types = ('path', 'cluster', 'path_cluster', 'chain')¶

description()[source]¶

rtype¶: alias of float

property 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