mordred.RotatableBond module¶

class mordred.RotatableBond.RotatableBondsCount[source]¶

Bases: RotatableBondsBase

rotatable bonds count descriptor(rdkit wrapper).

since = <Version('1.0.0')>¶

description()[source]¶

rtype¶: alias of int

property 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: RotatableBondsBase

rotatable bonds ratio descriptor.

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

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

since = <Version('1.0.0')>¶

description()[source]¶

rtype¶: alias of float

property 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