mordred.TopologicalCharge module

class mordred.TopologicalCharge.TopologicalCharge(type='global', order=10)[source]

Bases: mordred._base.descriptor.Descriptor

topological charge descriptor.

Parameters
  • type (str) –

    • “raw”: sum of order-distance atom pairs coefficient

    • ”mean”: mean of order-distance atom pairs coefficient

    • ”global”: sum of mean-topoCharge over 0 to order

  • order (int) – int

References
since = StrictVersion ('1.0')
explicit_hydrogens = False
tc_types = ('global', 'mean', 'raw')
description()[source]
rtype

alias of builtins.float

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

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict