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