mordred.MoeType module¶

class mordred.MoeType.LabuteASA[source]¶

Bases: mordred._base.Descriptor

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

explicit_hydrogens = False¶

gasteiger_charges = False¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float

class mordred.MoeType.PEOE_VSA(k=1)[source]¶

Bases: mordred._moe_type.MoeTypeBase

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

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

explicit_hydrogens = False¶

gasteiger_charges = False¶

k_max = 14¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float

class mordred.MoeType.SMR_VSA(k=1)[source]¶

Bases: mordred._moe_type.MoeTypeBase

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

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

explicit_hydrogens = False¶

gasteiger_charges = False¶

k_max = 10¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float

class mordred.MoeType.SlogP_VSA(k=1)[source]¶

Bases: mordred._moe_type.MoeTypeBase

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

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

explicit_hydrogens = False¶

gasteiger_charges = False¶

k_max = 12¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float

class mordred.MoeType.EState_VSA(k=1)[source]¶

Bases: mordred._moe_type.MoeTypeBase

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

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

explicit_hydrogens = False¶

gasteiger_charges = False¶

k_max = 11¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float

class mordred.MoeType.VSA_EState(k=1)[source]¶

Bases: mordred._moe_type.MoeTypeBase

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

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

explicit_hydrogens = False¶

gasteiger_charges = False¶

k_max = 10¶

kekulize = False¶

require_connected = False¶

rtype¶

alias of float