mordred.MolecularId module¶

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

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

parameters()[source]¶

as_argument¶

argument representation of descriptor

coord¶

get 3D coordinate

explicit_hydrogens = False¶

fail(exception)¶

raise known exception and return missing value

kekulize = False¶

mol¶

get molecule

require_3D = False¶

require_connected = True¶

rethrow_na(exception)¶

treat any exceptions as known exception

rethrow_zerodiv()¶

treat zero div as known exception

rtype¶

alias of float