mordred.TopoPSA module

class mordred.TopoPSA.TopoPSA(no_only=True)[source]

Bases: mordred._base.descriptor.Descriptor

topological polar surface area descriptor(NO only: rdkit wrapper).

Parameters

no_only (bool) –

  • True: N,O only TPSA

  • False: all(N,O,S,P) TPSA

References
since = StrictVersion ('1.0')
description()[source]
rtype

alias of builtins.float

config
explicit_hydrogens = True
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 = ('no_only',)
require_3D = False
require_connected = False
to_json()

Convert to json serializable dictionary.

Returns

dictionary of descriptor

Return type

dict