mordred.TopoPSA module¶

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

Bases: 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

doi:10.1021/jm000942e

since = <Version('1.0.0')>¶

description()[source]¶

rtype¶: alias of float

property 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