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

kekulize = False

require_3D = False

require_connected = False

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

kekulize = False

require_3D = False

require_connected = False

rtype

alias of float

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

kekulize = False

require_3D = False

require_connected = False

rtype

alias of float

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

kekulize = False

require_3D = False

require_connected = False

rtype

alias of float

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

kekulize = False

require_3D = False

require_connected = False

rtype

alias of float

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

kekulize = False

require_3D = False

require_connected = False

rtype

alias of float