mordred.DetourMatrix module¶

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

Bases: DetourMatrixBase

detour matrix descriptor.

Parameters:: type (str) – Matrix aggregating methods

since = <Version('1.0.0')>¶

description()[source]¶

rtype¶: alias of float

property 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: 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 = <Version('1.0.0')>¶

description()[source]¶

explicit_hydrogens = False¶

rtype¶: alias of int

property 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