mordred.TopologicalIndex module¶
-
class
mordred.TopologicalIndex.
Diameter
[source]¶ Bases:
mordred.TopologicalIndex.TopologicalIndexBase
diameter descriptor.
-
since
= StrictVersion ('1.0')¶
-
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
= ()¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.int
-
-
class
mordred.TopologicalIndex.
Radius
[source]¶ Bases:
mordred.TopologicalIndex.TopologicalIndexBase
radius descriptor.
-
since
= StrictVersion ('1.0')¶
-
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
= ()¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.int
-
-
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 \(R = 0\)
-
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
= ()¶
-
require_3D
= False¶
-
require_connected
= False¶
-
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 \(D = 0\)
-
since
= StrictVersion ('1.0')¶
-
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
= ()¶
-
require_3D
= False¶
-
require_connected
= False¶
-
rtype
¶ alias of
builtins.float