mordred.KappaShapeIndex module

class mordred.KappaShapeIndex.KappaShapeIndex1[source]

Bases: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 1 descriptor.

Returns

NaN when \(N_{\rm Chi-path} = 0\)

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

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.KappaShapeIndex.KappaShapeIndex2[source]

Bases: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 2 descriptor.

Returns

NaN when \(N_{\rm Chi-path} = 0\)

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

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.KappaShapeIndex.KappaShapeIndex3[source]

Bases: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 3 descriptor.

Returns

NaN when \(N_{\rm Chi-path} = 0\)

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

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict