mordred.BondCount module

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

Bases: mordred._base.descriptor.Descriptor

bond count descriptor.

Parameters:
  • type (str) – one of bond_types
  • kekulize (bool) – use kekulized structure
bond_types = (‘any’, ‘heavy’, ‘single’, ‘double’, ‘triple’, ‘aromatic’, ‘multiple’)
explicit_hydrogens
kekulize
rtype

alias of int

from_json(obj)

Create Descriptor instance from json dict.

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