mordred.Lipinski module¶

class mordred.Lipinski.Lipinski[source]¶

Bases: LipinskiLike

Lipinski rule of 5 descriptor.

LogP: SLogP

since = <Version('1.0.0')>¶

description()[source]¶

property 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 bool

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict

class mordred.Lipinski.GhoseFilter[source]¶

Bases: LipinskiLike

Ghose filter descriptor.

LogP, MR: SLogP, SMR

since = <Version('1.0.0')>¶

description()[source]¶

property 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 bool

to_json()¶

Convert to json serializable dictionary.

Returns:: dictionary of descriptor
Return type:: dict