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