mordred.MolecularId module

class mordred.MolecularId.MolecularId(type='any', averaged=False, _eps=1e-10)

Bases: mordred.MolecularId.MolecularIdBase

molecular id descriptor.

Parameters:

• type (str or int) –

  target of atomic id source

  • ”any”: normal molecular id(sum of all atomic id)
  • ”X”: sum of halogen atomic id
  • str: atomic symbol
  • int: atomic number
• averaged (bool) – averaged by number of atoms
• _eps (float) – internally used

since = StrictVersion ('1.0')

description()

explicit_hydrogens = False

classmethod from_json(obj)

Create Descriptor instance from json dict.

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

get_parameter_dict()

kekulize = False

parameter_names = ('type', 'averaged', '_eps')

require_3D = False

require_connected = True

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict

rtype

alias of builtins.float