mordred.RotatableBond module¶
-
class
mordred.RotatableBond.
RotatableBondsCount
[source]¶ Bases:
mordred.RotatableBond.RotatableBondsBase
rotatable bonds count descriptor(rdkit wrapper).
-
since
= StrictVersion ('1.0')¶
-
rtype
¶ alias of
builtins.int
-
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.RotatableBond.
RotatableBondsRatio
[source]¶ Bases:
mordred.RotatableBond.RotatableBondsBase
rotatable bonds ratio descriptor.
\[{\rm RotRatio} = \frac{N_{\rm rotatable bonds}}{N_{\rm bonds}}\]- Returns
NaN when \(N_{\rm bonds} = 0\)
-
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¶