mordred.KappaShapeIndex module

class mordred.KappaShapeIndex.KappaShapeIndex1[source]

Bases: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 1 descriptor.

Returns:NaN when \(N_{\rm Chi-path} = 0\)
description()[source]
explicit_hydrogens = False
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
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: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 2 descriptor.

Returns:NaN when \(N_{\rm Chi-path} = 0\)
description()[source]
explicit_hydrogens = False
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
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: mordred.KappaShapeIndex.KappaShapeIndexBase

Kappa shape index 3 descriptor.

Returns:NaN when \(N_{\rm Chi-path} = 0\)
description()[source]
explicit_hydrogens = False
from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
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