mordred.PathCount module

class mordred.PathCount.PathCount(order=1, pi=False, total=False, log=False)

Bases: mordred.PathCount.PathCountBase

path count descriptor.

Parameters

• order (int) – path order(number of bonds in path)

• pi (bool) – calculate pi-path count

• total (bool) – total path count(1 to order)

• log (bool) – use log scale

since = StrictVersion ('1.0')

description()

rtype

Return type.

• pi = True: float

• pi = False: int

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 = ('order', 'pi', 'total', 'log')

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict