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”

  • ”Hetero”

  • ”X” - all halogen

  • element symbol

since = StrictVersion ('1.0')
description()[source]
explicit_hydrogens

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

rtype

alias of builtins.int

config
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',)
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict