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')¶
-
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
-
get_3D_mol
()¶
-
get_parameter_dict
()¶
-
kekulize
= False¶
-
parameter_names
= ('type',)¶
-
require_3D
= False¶
-
require_connected
= True¶
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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')¶
-
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
-
get_3D_mol
()¶
-
get_parameter_dict
()¶
-
kekulize
= False¶
-
parameter_names
= ()¶
-
require_3D
= False¶
-
require_connected
= True¶
-