mordred.MolecularId module

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

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()[source]
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