mordred.AtomCount module

class mordred.AtomCount.AtomCount(type='Atom')[source]

Bases: mordred._base.descriptor.Descriptor

atom count descriptor.

Parameters:type (str) –

type to count.

  • ‘Atom’
  • ‘HeavyAtom’
  • ‘Spiro’
  • ‘Bridgehead’
  • ‘X’ - all halogen
  • element symbol
explicit_hydrogens

require explicit_hydrogens when type is ‘H’ or ‘Atom’.

parameters()[source]
rtype

alias of int

as_argument

argument representation of descriptor

coord

get 3D coordinate

fail(exception)

raise known exception and return missing value

kekulize = False
mol

get molecule

require_3D = False
require_connected = False
rethrow_na(exception)

treat any exceptions as known exception

rethrow_zerodiv()

treat zero div as known exception