mordred.KappaShapeIndex module

class mordred.KappaShapeIndex.KappaShapeIndex1[source]

Bases: KappaShapeIndexBase

Kappa shape index 1 descriptor.

Returns:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.KappaShapeIndex.KappaShapeIndex2[source]

Bases: KappaShapeIndexBase

Kappa shape index 2 descriptor.

Returns:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict

class mordred.KappaShapeIndex.KappaShapeIndex3[source]

Bases: KappaShapeIndexBase

Kappa shape index 3 descriptor.

Returns:

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

since = <Version('1.0.0')>
description()[source]
property 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 float

to_json()

Convert to json serializable dictionary.

Returns:

dictionary of descriptor

Return type:

dict