mordred.Lipinski module

class mordred.Lipinski.Lipinski[source]

Bases: mordred.Lipinski.LipinskiLike

Lipinski rule of 5 descriptor.

LogP: SLogP

since = StrictVersion ('1.0')
description()[source]
config
explicit_hydrogens = True
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 = ()
require_3D = False
require_connected = False
rtype

alias of builtins.bool

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.Lipinski.GhoseFilter[source]

Bases: mordred.Lipinski.LipinskiLike

Ghose filter descriptor.

LogP, MR: SLogP, SMR

since = StrictVersion ('1.0')
description()[source]
config
explicit_hydrogens = True
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 = ()
require_3D = False
require_connected = False
rtype

alias of builtins.bool

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict