mordred.BCUT module¶

class mordred.BCUT.BCUT(prop='m', nth=0)[source]¶

Bases: BCUTBase

BCUT descriptor.

Parameters:

prop (str or function) – atomic properties
nth (int) – n-th eigen value. 0 is highest, -1 is lowest.

Returns:

NaN when

any atomic properties are NaN
\(\left| nth \right| > A\)

since = <Version('1.0.0')>¶

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 = ('prop', 'nth')¶

require_3D = False¶

require_connected = True¶

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict