mordred.MolecularId module

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

Bases: 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 = <Version('1.0.0')>

description()

property 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 = ('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 float