mordred.MolecularId module

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

Bases: mordred._molecular_id.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

explicit_hydrogens = False

gasteiger_charges = False

kekulize = False

require_connected = True

rtype

alias of float