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

doi:10.1021/ci00019a008

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