mordred.RotatableBond module

class mordred.RotatableBond.RotatableBondsCount[source]

Bases: mordred.RotatableBond.RotatableBondsBase

rotatable bonds count descriptor(rdkit wrapper).

since = StrictVersion ('1.0')
description()[source]
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

Descriptor

get_3D_mol()
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict

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')
description()[source]
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

Descriptor

get_3D_mol()
get_parameter_dict()
kekulize = False
parameter_names = ()
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict