mordred.Lipinski module

class mordred.Lipinski.Lipinski

Bases: mordred.Lipinski.LipinskiLike

Lipinski rule of 5 descriptor.

LogP: SLogP

description()

explicit_hydrogens = True

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

get_parameter_dict()

kekulize = False

parameter_names = ()

require_3D = False

require_connected = False

rtype

alias of bool

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict

class mordred.Lipinski.GhoseFilter

Bases: mordred.Lipinski.LipinskiLike

Ghose filter descriptor.

LogP, MR: SLogP, SMR

description()

explicit_hydrogens = True

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

get_parameter_dict()

kekulize = False

parameter_names = ()

require_3D = False

require_connected = False

rtype

alias of bool

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict