mordred.PathCount module¶

class mordred.PathCount.PathCount(order=1, pi=False, total=False, log=False)[source]¶

Bases: 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 = <Version('1.0.0')>¶

description()[source]¶

property rtype¶

Return type.

pi = True: float
pi = False: int

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 = ('order', 'pi', 'total', 'log')¶

require_3D = False¶

require_connected = False¶

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict