mordred.TopologicalIndex module

class mordred.TopologicalIndex.Diameter[source]

Bases: mordred.TopologicalIndex.TopologicalIndexBase

diameter descriptor.

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 int

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict
class mordred.TopologicalIndex.Radius[source]

Bases: mordred.TopologicalIndex.TopologicalIndexBase

radius descriptor.

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 int

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict
class mordred.TopologicalIndex.TopologicalShapeIndex[source]

Bases: mordred.TopologicalIndex.TopologicalIndexBase

topological shape index descriptor.

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

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

Returns:NaN when \(R = 0\)
description()[source]
rtype

alias of float

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
to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict
class mordred.TopologicalIndex.PetitjeanIndex[source]

Bases: mordred.TopologicalIndex.TopologicalShapeIndex

Petitjean index descriptor.

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

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

Returns:NaN when \(D = 0\)
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