mordred.MoeType module

class mordred.MoeType.LabuteASA

Bases: mordred._base.descriptor.Descriptor

Labute’s Approximate Surface Area descriptor(rdkit wrapper).

explicit_hydrogens = False

rtype

alias of float

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 = ()

require_3D = False

require_connected = False

to_json()

convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict

class mordred.MoeType.PEOE_VSA(k=1)

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using gasteiger charge and surface area contribution(rdkit wrapper).

Parameters:k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 14

explicit_hydrogens = False

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 = (‘k’,)

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.MoeType.SMR_VSA(k=1)

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using Wildman-Crippen MR and surface area contribution(rdkit wrapper).

Parameters:k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 10

explicit_hydrogens = False

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 = (‘k’,)

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.MoeType.SlogP_VSA(k=1)

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using Wildman-Crippen LogP and surface area contribution(rdkit wrapper).

Parameters:k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 12

explicit_hydrogens = False

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 = (‘k’,)

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.MoeType.EState_VSA(k=1)

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using EState indices and surface area contribution(rdkit wrapper).

Parameters:k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 11

explicit_hydrogens = False

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 = (‘k’,)

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.MoeType.VSA_EState(k=1)

Bases: mordred.MoeType.MoeTypeBase

MOE type descriptors using EState indices and surface area contribution(rdkit wrapper).

Parameters:k (int) – (\(1 <= k <= k_{\rm max}\))

k_max = 10

explicit_hydrogens = False

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 = (‘k’,)

require_3D = False

require_connected = False

rtype

alias of float

to_json()

convert to json serializable dictionary.

Returns:dictionary of descriptor Return type:dict