mordred.TopoPSA module

class mordred.TopoPSA.TopoPSA(no_only=True)

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

• doi:10.1021/jm000942e

rtype

alias of float

explicit_hydrogens = True

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 = (‘no_only’,)

require_3D = False

require_connected = False

to_json()

Convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict