mordred.GeometricalIndex module

class mordred.GeometricalIndex.Diameter3D

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric diameter descriptor.

since = StrictVersion ('1.0')

description()

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 = True

require_connected = False

rtype

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.GeometricalIndex.Radius3D

Bases: mordred.GeometricalIndex.GeometricalIndexBase

geometric radius descriptor.

since = StrictVersion ('1.0')

description()

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 = True

require_connected = False

rtype

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.GeometricalIndex.GeometricalShapeIndex

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 \(R = 0\)

since = StrictVersion ('1.0')

description()

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 = True

require_connected = False

rtype

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.GeometricalIndex.PetitjeanIndex3D

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 \(D = 0\)

since = StrictVersion ('1.0')

description()

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 = True

require_connected = False

rtype

alias of builtins.float

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict