mordred.GeometricalIndex module

class mordred.GeometricalIndex.Diameter3D[source]

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric diameter descriptor.

description()[source]
explicit_hydrogens = True
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 = True
require_connected = False
rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict
class mordred.GeometricalIndex.Radius3D[source]

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric radius descriptor.

description()[source]
explicit_hydrogens = True
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 = True
require_connected = False
rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict
class mordred.GeometricalIndex.GeometricalShapeIndex[source]

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometrical shape index descriptor.

\[I_{\rm topo} = \frac{D - R}{R}\]

where \(R\) is geometric radius, \(D\) is geometric diameter.

Returns:NaN when \(R = 0\)
description()[source]
explicit_hydrogens = True
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 = True
require_connected = False
rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict
class mordred.GeometricalIndex.PetitjeanIndex3D[source]

Bases: mordred.GeometricalIndex.GeometricalShapeIndex

geometric Petitjean index descriptor.

\[I_{\rm Petitjean} = \frac{D - R}{D}\]

where \(R\) is geometric radius, \(D\) is geometric diameter.

Returns:NaN when \(D = 0\)
description()[source]
explicit_hydrogens = True
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 = True
require_connected = False
rtype

alias of float

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict