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
description()[source]
explicit_hydrogens

Require explicit_hydrogens when type is “H” or “Atom”.

rtype

alias of int

from_json(obj)

Create Descriptor instance from json dict.

Parameters:obj (dict) – descriptor dict
Returns:descriptor
Return type:Descriptor
get_parameter_dict()
kekulize = False
parameter_names = ('type',)
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor
Return type:dict