mordred.BondCount module

class mordred.BondCount.BondCount(type='any', kekulize=False)

Bases: mordred._base.descriptor.Descriptor

bond count descriptor.

Parameters

• type (str) – one of bond_types

• kekulize (bool) – use kekulized structure

since = StrictVersion ('1.0')

description()

bond_types = ('any', 'heavy', 'single', 'double', 'triple', 'aromatic', 'multiple')

explicit_hydrogens

bool(x) -> bool

Returns True when the argument x is true, False otherwise. The builtins True and False are the only two instances of the class bool. The class bool is a subclass of the class int, and cannot be subclassed.

kekulize

bool(x) -> bool

Returns True when the argument x is true, False otherwise. The builtins True and False are the only two instances of the class bool. The class bool is a subclass of the class int, and cannot be subclassed.

rtype

alias of builtins.int

config

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()

parameter_names = ('type', 'kekulize')

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict