mordred.DetourMatrix module

class mordred.DetourMatrix.DetourMatrix(type=’SpMax’)

Bases: mordred.DetourMatrix.DetourMatrixBase

detour matrix descriptor.

Parameters:type (str) – Matrix aggregating methods

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 = (‘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

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.

explicit_hydrogens = False

rtype

alias of int

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 = True

to_json()

convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict