mordred.MoeType module

class mordred.MoeType.LabuteASA

Bases: Descriptor

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

since = <Version('1.0.0')>

explicit_hydrogens = False

description()

rtype

alias of float

property config

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 = ()

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: MoeTypeBase

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

Parameters:

k (int) – (\(1 <= k <= k_{\rm max}\))

since = <Version('1.0.0')>

k_max = 14

property config

description()

explicit_hydrogens = False

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 = ('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: MoeTypeBase

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

Parameters:

k (int) – (\(1 <= k <= k_{\rm max}\))

since = <Version('1.0.0')>

k_max = 10

property config

description()

explicit_hydrogens = False

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 = ('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: MoeTypeBase

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

Parameters:

k (int) – (\(1 <= k <= k_{\rm max}\))

since = <Version('1.0.0')>

k_max = 12

property config

description()

explicit_hydrogens = False

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 = ('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: MoeTypeBase

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

Parameters:

k (int) – (\(1 <= k <= k_{\rm max}\))

since = <Version('1.0.0')>

k_max = 11

property config

description()

explicit_hydrogens = False

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 = ('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: MoeTypeBase

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

Parameters:

k (int) – (\(1 <= k <= k_{\rm max}\))

since = <Version('1.0.0')>

k_max = 10

property config

description()

explicit_hydrogens = False

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 = ('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