mordred.Polarizability module

class mordred.Polarizability.APol(use78=False)

Bases: mordred.Polarizability.PolarizabilityBase

atomic polarizability descriptor.

Parameters:use78 (bool) – use old atomic polarizability data

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 = (‘use78’,)

require_3D = False

require_connected = False

rtype

alias of float

to_json()

convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict

class mordred.Polarizability.BPol(use78=False)

Bases: mordred.Polarizability.PolarizabilityBase

bond polarizability descriptor.

Parameters:use78 (bool) – use old atomic polarizability data

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 = (‘use78’,)

require_3D = False

require_connected = False

rtype

alias of float

to_json()

convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict