mordred.TopologicalCharge module

class mordred.TopologicalCharge.TopologicalCharge(type=’global’, order=10)

Bases: mordred._base.descriptor.Descriptor

topological charge descriptor.

Parameters:

• type (str) –
  • ‘sum’: 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

• doi:10.1021/ci00019a008

explicit_hydrogens = False

tc_types = (‘global’, ‘mean’, ‘raw’)

rtype

alias of float

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’, ‘order’)

require_3D = False

require_connected = False

to_json()

convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict