mordred.BaryszMatrix module¶

class mordred.BaryszMatrix.BaryszMatrix(prop='Z', type='SpMax')[source]¶

Bases: BaryszMatrixBase

barysz matrix descriptor.

Parameters:

prop (str or function) – atomic properties
type (str) – Matrix aggregating methods

Returns:

NaN when any properties are NaN

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', 'type')¶

require_3D = False¶

require_connected = False¶

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict