mordred.RotatableBond module

class mordred.RotatableBond.RotatableBondsCount

Bases: mordred.RotatableBond.RotatableBondsBase

rotatable bonds count descriptor(rdkit wrapper).

description()

rtype

alias of int

explicit_hydrogens = False

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

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

Bases: mordred.RotatableBond.RotatableBondsBase

rotatable bonds ratio descriptor.

\[{\rm RotRatio} = \frac{N_{\rm rotatable bonds}}{N_{\rm bonds}}\]

Returns:NaN when \(N_{\rm bonds} = 0\)

description()

rtype

alias of float

explicit_hydrogens = False

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict Returns:descriptor Return type:Descriptor

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