mordred.BondCount module

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

Bases: Descriptor

bond count descriptor.

Parameters:

  • type (str) – one of bond_types

  • kekulize (bool) – use kekulized structure

since = <Version('1.0.0')>
description()[source]
bond_types = ('any', 'heavy', 'single', 'double', 'triple', 'aromatic', 'multiple')
property 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
rtype

alias of int

property 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