mordred.DetourMatrix module

class mordred.DetourMatrix.DetourMatrix(type='SpMax')[source]

Bases: mordred.DetourMatrix.DetourMatrixBase

detour matrix descriptor.

Parameters

type (str) – Matrix aggregating methods

since = StrictVersion ('1.0')
description()[source]
rtype

alias of builtins.float

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 = ('type',)
require_3D = False
require_connected = True
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

class mordred.DetourMatrix.DetourIndex[source]

Bases: mordred.DetourMatrix.DetourMatrixBase

detour index descriptor.

\[I_{\rm D} = \frac{1}{A} \sum^A_{i=1} \sum^A_{j=1} {\boldsymbol D}_{ij}\]

where \(D\) is detour matrix, \(A\) is number of atoms.

since = StrictVersion ('1.0')
description()[source]
explicit_hydrogens = False
rtype

alias of builtins.int

config
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 = True
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict